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

• ChemBase ID: 542151
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: O=S(=O)(N1CCOCC1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H27N3O3S/c23-26(24,22-9-11-25-12-10-22)20-14-15-7-8-19-17(13-15)16-5-3-1-2-4-6-18(16)21-19/h7-8,13,20-21H,1-6,9-12,14H2
• InChIKey: WZWFAHFFUPPXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3899424
• LogD (pH = 7.4): 2.389811
• Log P: 2.389944
• Molar Refractivity: 103.021 cm^3
• Polarizability: 41.69185 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -4.15
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2