N-[(1-methylpyrrolidin-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 447892
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: S(=O)(=O)(NCC1N(CCC1)C)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: CN1CCCC1CNS(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H25N3O3S2/c1-19-7-3-5-15(19)13-18-25(22,23)16-6-2-4-14(12-16)17(21)20-8-10-24-11-9-20/h2,4,6,12,15,18H,3,5,7-11,13H2,1H3
• InChIKey: RCSLQZOWSKFVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpyrrolidin-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1-methylpyrrolidin-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-[(1-methylpyrrolidin-2-yl)methyl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.878413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0168552
• LogD (pH = 7.4): 0.6071332
• Log P: 0.9463129
• Molar Refractivity: 102.5748 cm^3
• Polarizability: 40.0034 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.31
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4