3-(azetidine-1-carbonyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 752597
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCSc1nccn1C)N1CCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-19-10-6-17-16(19)24-11-7-18-25(22,23)14-5-2-4-13(12-14)15(21)20-8-3-9-20/h2,4-6,10,12,18H,3,7-9,11H2,1H3
• InChIKey: YXAFXSNDHVFKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8790455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7715061
• LogD (pH = 7.4): 0.944929
• Log P: 0.9490885
• Molar Refractivity: 99.2567 cm^3
• Polarizability: 38.20445 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.51
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6