7-(4-methoxybenzenesulfonamido)-1H-indole-2-carboxylic acid

• ChemBase ID: 12347
• Molecular Formular: C16H14N2O5S
• Molecular Mass: 346.35776
• Monoisotopic Mass: 346.06234256
• SMILES: [nH]1c(cc2cccc(c12)NS(=O)(=O)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1[nH]c(c2)C(=O)O
• InChI: InChI=1S/C16H14N2O5S/c1-23-11-5-7-12(8-6-11)24(21,22)18-13-4-2-3-10-9-14(16(19)20)17-15(10)13/h2-9,17-18H,1H3,(H,19,20)
• InChIKey: UJHWOZFZLVVMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxybenzenesulfonamido)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-(4-methoxybenzenesulfonamido)-1H-indole-2-carboxylic acid
• Synonyms: 7-{[(4-Methoxyphenyl)sulfonyl]amino}-1H-indole-2-carboxylic acid; 7-{[(4-Methoxyphenyl)sulphonyl]amino}-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 397245-05-5
• MDL Number: MFCD01319295
• PubChem SID: 160975654
• PubChem CID: 2761133

CALCULATED PROPERTIES

• Acid pKa: 3.6391556
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1173711
• LogD (pH = 7.4): -1.6005182
• Log P: 1.9795859
• Molar Refractivity: 87.5736 cm^3
• Polarizability: 35.265423 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240°C; 237-240°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false