3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3R)-piperidin-3-yl]benzene-1-sulfonamide

• ChemBase ID: 727189
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(N[C@H]1CNCCC1)c1cc(C(=O)N2CCN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C18H28N4O3S/c1-21-9-4-10-22(12-11-21)18(23)15-5-2-7-17(13-15)26(24,25)20-16-6-3-8-19-14-16/h2,5,7,13,16,19-20H,3-4,6,8-12,14H2,1H3/t16-/m1/s1
• InChIKey: ABAHCUZZBLDNME-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3R)-piperidin-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(3R)-piperidin-3-yl]benzenesulfonamide
• Synonyms: 3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[(3R)-piperidin-3-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1409426
• LogD (pH = 7.4): -1.9396598
• Log P: -0.23270819
• Molar Refractivity: 102.8355 cm^3
• Polarizability: 40.30226 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.4
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3