3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 581814
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(NCc1nc(sc1)C)c1cc(C(=O)N2CC(CC2)N)ccc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1csc(n1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-19-14(10-24-11)8-18-25(22,23)15-4-2-3-12(7-15)16(21)20-6-5-13(17)9-20/h2-4,7,10,13,18H,5-6,8-9,17H2,1H3
• InChIKey: BFYUKOBSTKQMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)carbonyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.984835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.133604
• LogD (pH = 7.4): -2.0888414
• Log P: -0.5488979
• Molar Refractivity: 96.2403 cm^3
• Polarizability: 37.644627 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.83
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4