N-{[1-(cyclopropanesulfonyl)-4-hydroxyazepan-4-yl]methyl}pyridine-3-sulfonamide

• ChemBase ID: 606469
• Molecular Formular: C15H23N3O5S2
• Molecular Mass: 389.49022
• Monoisotopic Mass: 389.10791285
• SMILES: S(=O)(=O)(N1CCC(CNS(=O)(=O)c2cnccc2)(O)CCC1)C1CC1
• Canonical SMILES: OC1(CCCN(CC1)S(=O)(=O)C1CC1)CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H23N3O5S2/c19-15(12-17-24(20,21)14-3-1-8-16-11-14)6-2-9-18(10-7-15)25(22,23)13-4-5-13/h1,3,8,11,13,17,19H,2,4-7,9-10,12H2
• InChIKey: ONXGKTYODMTNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclopropanesulfonyl)-4-hydroxyazepan-4-yl]methyl}pyridine-3-sulfonamide
• IUPAC Traditional name: N-{[1-(cyclopropanesulfonyl)-4-hydroxyazepan-4-yl]methyl}pyridine-3-sulfonamide
• Synonyms: N-{[1-(cyclopropylsulfonyl)-4-hydroxy-4-azepanyl]methyl}-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1450658
• LogD (pH = 7.4): -1.1483575
• Log P: -1.1450082
• Molar Refractivity: 92.5643 cm^3
• Polarizability: 37.73484 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.21
• LOG S: -3.17
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4