4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 155039
• Molecular Formular: C13H9ClN2O6S
• Molecular Mass: 356.73836
• Monoisotopic Mass: 355.9869847
• SMILES: c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN2O6S/c14-11-5-4-8(13(17)18)6-12(11)23(21,22)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)
• InChIKey: IIJQJWNGBILZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: ZINC Compound 792949; 4-Chloro-3-[[(3-nitrophenyl)amino]sulfonyl]-benzoic acid; CTP Inhibitor

Database IDs

• CAS Number: 412940-35-3
• MDL Number: MFCD01122300
• PubChem SID: 162249177
• PubChem CID: 1079025

CALCULATED PROPERTIES

• Acid pKa: 3.7922115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94099
• LogD (pH = 7.4): -1.0360376
• Log P: 2.6625228
• Molar Refractivity: 82.2759 cm^3
• Polarizability: 31.52953 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥23 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H9ClN2O6S

DETAILS

Sigma Aldrich - SML0068

Biochem/physiol Actions
CTP Inhibitor is an inhibitor of mitochondrial citrate transport protein, was the first purely competitive inhibitor to be discovered and is more potent than BTC.