3-(azepane-1-carbonyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 866221
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(NCC1(CCNC1)O)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(O)CNCC1)N1CCCCCC1
• InChI: InChI=1S/C18H27N3O4S/c22-17(21-10-3-1-2-4-11-21)15-6-5-7-16(12-15)26(24,25)20-14-18(23)8-9-19-13-18/h5-7,12,19-20,23H,1-4,8-11,13-14H2
• InChIKey: YHMMPIUBUDTELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzenesulfonamide
• Synonyms: 3-(azepan-1-ylcarbonyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766008
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0173874
• LogD (pH = 7.4): -2.5396118
• Log P: -0.5651948
• Molar Refractivity: 100.2003 cm^3
• Polarizability: 39.419994 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -3.42
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4