3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 5930
• Molecular Formular: C11H8N2O6S2
• Molecular Mass: 328.32102
• Monoisotopic Mass: 327.98237799
• SMILES: N(c1cccc(c1)[N+](=O)[O-])S(=O)(=O)c1c(scc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
• InChIKey: CITCNTPVKZFUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

Database IDs

• PubChem SID: 99444777; 160969355
• PubChem CID: 657105

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0618865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43848202
• LogD (pH = 7.4): -1.8161271
• Log P: 1.9713596
• Molar Refractivity: 74.361 cm^3
• Polarizability: 28.38032 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -4.67
• Solubility (Water): 6.98e-03 g/l

DETAILS

DrugBank - DB08306

Drug information: experimental