N-[(3R)-piperidin-3-yl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 781515
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: S(=O)(=O)(N[C@H]1CNCCC1)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1CCCNC1)N1CCSCC1
• InChI: InChI=1S/C16H23N3O3S2/c20-16(19-7-9-23-10-8-19)13-3-1-5-15(11-13)24(21,22)18-14-4-2-6-17-12-14/h1,3,5,11,14,17-18H,2,4,6-10,12H2/t14-/m1/s1
• InChIKey: KCUZCCJTMPGZCR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-piperidin-3-yl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(3R)-piperidin-3-yl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-[(3R)-piperidin-3-yl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4653447
• LogD (pH = 7.4): -0.9809033
• Log P: 0.24457826
• Molar Refractivity: 97.2801 cm^3
• Polarizability: 38.16815 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.36
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3