Chemical identity

Methyl 4-chloro-3-{[(dimethylamino)methylene]sulfamoyl}-5-nitrobenzoate

CAS 60376-77-4 · C11H12ClN3O6S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20006
PubChem CID53736204
NameMethyl 4-chloro-3-{[(dimethylamino)methylene]sulfamoyl}-5-nitrobenzoate
CAS RN60376-77-4
Molecular formulaC11H12ClN3O6S
Molecular weight349.75 g/mol
IUPAC name(E)-methyl 4-chloro-3-(N-((dimethylamino)methylene)sulfamoyl)-5-nitrobenzoate
InChIKeyCRIQOPHXBSYSOQ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 53736204
Two-dimensional chemical structure of Methyl 4-chloro-3-{[(dimethylamino)methylene]sulfamoyl}-5-nitrobenzoate, CAS 60376-77-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines0
Tertiary amines1
N-methyl amine sites2
SMILESCN(C)C=NS(=O)(=O)C1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChINot listed
Formula from structureC11H12ClN3O6S
Molecular weight from structure349.75 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Methyl 4-chloro-3-{[(dimethylamino)methylene]sulfamoyl}-5-nitrobenzoate with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Methyl 4-chloro-3-{[(dimethylamino)methylene]sulfamoyl}-5-nitrobenzoate, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C10H9ClN4O7S
Candidate SMILES
COC(=O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N=CN(C)N=O)c1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 60376-77-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 60376-77-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Bumetanide

View API and impurity family

Other names

  • Methyl 4-chloro-5-dimethylaminomethyleneaminosulfonyl-3-nitro-benzoate
  • 60376-77-4
  • SCHEMBL573292
  • SCHEMBL573293
  • CRIQOPHXBSYSOQ-UHFFFAOYSA-N
  • DTXSID301139350
  • DB-138368
  • Methyl 4-chloro-3-{[(dimethylamino)methylidene]sulfamoyl}-5-nitrobenzoate
  • 4-Chloro-3-[[[(dimethylamino)methylene]amino]sulfonyl]-5-nitrobenzoic acid methyl ester
  • Methyl 4-chloro-3-[[[(dimethylamino)methylene]amino]sulfonyl]-5-nitrobenzoate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources