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

• ChemBase ID: 618141
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)N1CCSCC1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(20-6-8-24-9-7-20)13-2-1-3-15(10-13)25(22,23)19-5-4-14-11-17-12-18-14/h1-3,10-12,19H,4-9H2,(H,17,18)
• InChIKey: LEPSWANYTFBJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40224832
• LogD (pH = 7.4): 0.33336672
• Log P: 0.38659155
• Molar Refractivity: 99.0891 cm^3
• Polarizability: 38.277176 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -3.06
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5