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

• ChemBase ID: 512673
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: S(=O)(=O)(NCc1nc(sc1)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: Cc1scc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C15H17N3O3S2/c1-11-17-13(10-22-11)9-16-23(20,21)14-5-2-4-12(8-14)15(19)18-6-3-7-18/h2,4-5,8,10,16H,3,6-7,9H2,1H3
• InChIKey: VJZICVGIJYSEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57621354
• LogD (pH = 7.4): 0.5758452
• Log P: 0.5771824
• Molar Refractivity: 88.6203 cm^3
• Polarizability: 34.286472 Å^3
• Polar Surface Area: 79.37 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: 0.12
• LOG S: -3.17
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4