N-[3-(4-methylbenzenesulfonamido)propyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 841276
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-15-7-10-17(11-8-15)26(24,25)22-14-4-13-21-20(23)19-12-9-16-5-2-3-6-18(16)19/h2-3,5-8,10-11,19,22H,4,9,12-14H2,1H3,(H,21,23)
• InChIKey: HQTFLHKTNAGRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[3-(4-methylbenzenesulfonamido)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8252134
• LogD (pH = 7.4): 2.824837
• Log P: 2.8252182
• Molar Refractivity: 102.9482 cm^3
• Polarizability: 40.32451 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.41
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6