1-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide

• ChemBase ID: 811859
• Molecular Formular: C15H11ClN2O3S
• Molecular Mass: 334.77744
• Monoisotopic Mass: 334.0178909
• SMILES: c1(cc2cc(ccc2n1S(=O)(=O)c1ccccc1)Cl)C(=O)N
• Canonical SMILES: Clc1ccc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(=O)N
• InChI: InChI=1S/C15H11ClN2O3S/c16-11-6-7-13-10(8-11)9-14(15(17)19)18(13)22(20,21)12-4-2-1-3-5-12/h1-9H,(H2,17,19)
• InChIKey: OUYCWLGWHIKEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-chloroindole-2-carboxamide
• Synonyms: 5-CHLORO-1-(PHENYLSULFONYL)-1H-INDOLE-2-CARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 14.111904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3760679
• LogD (pH = 7.4): 2.376068
• Log P: 2.3760679
• Molar Refractivity: 83.9255 cm^3
• Polarizability: 33.96808 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%