methyl 2-(4-chloro-3-nitrobenzenesulfonamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 84765
• Molecular Formular: C18H16ClN3O6S
• Molecular Mass: 437.85414
• Monoisotopic Mass: 437.04483393
• SMILES: S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16ClN3O6S/c1-28-18(23)16(8-11-10-20-15-5-3-2-4-13(11)15)21-29(26,27)12-6-7-14(19)17(9-12)22(24)25/h2-7,9-10,16,20-21H,8H2,1H3
• InChIKey: MLDGXLHFVFRCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloro-3-nitrobenzenesulfonamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-(4-chloro-3-nitrobenzenesulfonamido)-3-(1H-indol-3-yl)propanoate
• Synonyms: methyl 2-{[(4-chloro-3-nitrophenyl)sulphonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD01257152
• PubChem SID: 162071881
• PubChem CID: 2794906

CALCULATED PROPERTIES

• Acid pKa: 9.149553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2946253
• LogD (pH = 7.4): 3.2879293
• Log P: 3.2947116
• Molar Refractivity: 106.2952 cm^3
• Polarizability: 42.387276 Å^3
• Polar Surface Area: 134.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true