2-methanesulfonamido-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase ID: 456932
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(NC(C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C17H23N3O3S/c1-11(20-24(2,22)23)17(21)18-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)19-16/h7-9,11,19-20H,3-6,10H2,1-2H3,(H,18,21)
• InChIKey: UHCZBQDLHCTDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC Traditional name: 2-methanesulfonamido-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• Synonyms: 2-[(methylsulfonyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318196
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1914847
• LogD (pH = 7.4): 1.1910263
• Log P: 1.1914905
• Molar Refractivity: 93.4738 cm^3
• Polarizability: 37.730053 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.77
• LOG S: -3.26
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4