2-(2,3-dichlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 233769
• Molecular Formular: C17H14Cl2N2O4S
• Molecular Mass: 413.27506
• Monoisotopic Mass: 412.0051333
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)Cl)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc(c1Cl)Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14Cl2N2O4S/c18-12-5-3-7-15(16(12)19)26(24,25)21-14(17(22)23)8-10-9-20-13-6-2-1-4-11(10)13/h1-7,9,14,20-21H,8H2,(H,22,23)
• InChIKey: FVBHPTWWMGHESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2,3-dichlorobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-{[(2,3-dichlorophenyl)sulfonyl]amino}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD04622431
• PubChem SID: 164289679
• PubChem CID: 3852844

CALCULATED PROPERTIES

• Acid pKa: 3.351982
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.679016
• LogD (pH = 7.4): 0.36410725
• Log P: 3.812878
• Molar Refractivity: 99.0062 cm^3
• Polarizability: 40.28947 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.04

Product Information

• Purity: 95%