4-sulfamoyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide

• ChemBase ID: 394588
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H21N3O3S/c21-27(25,26)15-8-6-14(7-9-15)20(24)22-12-13-5-10-19-17(11-13)16-3-1-2-4-18(16)23-19/h5-11,23H,1-4,12H2,(H,22,24)(H2,21,25,26)
• InChIKey: FVYXYNPVNABBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide
• IUPAC Traditional name: 4-sulfamoyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
• Synonyms: 4-(aminosulfonyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9495535
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6931622
• LogD (pH = 7.4): 2.6920922
• Log P: 2.693176
• Molar Refractivity: 105.4038 cm^3
• Polarizability: 41.539837 Å^3
• Polar Surface Area: 105.05 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: 3.17
• LOG S: -4.7
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 4