N-[2-(1H-imidazol-1-yl)ethyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 543688
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)N1CCSCC1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(20-8-10-24-11-9-20)14-2-1-3-15(12-14)25(22,23)18-5-7-19-6-4-17-13-19/h1-4,6,12-13,18H,5,7-11H2
• InChIKey: VWYSCFJDTSWXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16268016
• LogD (pH = 7.4): 0.30039433
• Log P: 0.36903074
• Molar Refractivity: 99.285 cm^3
• Polarizability: 38.277668 Å^3
• Polar Surface Area: 84.3 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: -0.19
• LOG S: -3.12
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5