N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-sulfamoylbutanamide

• ChemBase ID: 521608
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCCc1[nH]2)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H27N3O3S/c20-26(24,25)11-5-8-19(23)21-13-14-9-10-18-16(12-14)15-6-3-1-2-4-7-17(15)22-18/h9-10,12,22H,1-8,11,13H2,(H,21,23)(H2,20,24,25)
• InChIKey: MUYGOBKKRNJUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-sulfamoylbutanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700907
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9660504
• LogD (pH = 7.4): 1.9660314
• Log P: 1.9660507
• Molar Refractivity: 102.8634 cm^3
• Polarizability: 41.410778 Å^3
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.5
• LOG S: -4.09
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 6