3-(azetidine-1-carbonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 661103
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(NCc1nc(sc1)N(C)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1csc(n1)N(C)C)N1CCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-19(2)16-18-13(11-24-16)10-17-25(22,23)14-6-3-5-12(9-14)15(21)20-7-4-8-20/h3,5-6,9,11,17H,4,7-8,10H2,1-2H3
• InChIKey: NFPDLFNTRXXZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8620825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2459983
• LogD (pH = 7.4): 1.2450813
• Log P: 1.2464116
• Molar Refractivity: 98.0815 cm^3
• Polarizability: 37.346344 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.91
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5