N-[2-(1H-imidazol-1-yl)ethyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase ID: 613504
• Molecular Formular: C22H24N4O3S2
• Molecular Mass: 456.58096
• Monoisotopic Mass: 456.12898265
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: O=C(c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1)NCCn1ccnc1
• InChI: InChI=1S/C22H24N4O3S2/c27-22(24-7-9-25-8-6-23-17-25)20-14-19(18-4-2-1-3-5-18)15-21(16-20)31(28,29)26-10-12-30-13-11-26/h1-6,8,14-17H,7,9-13H2,(H,24,27)
• InChIKey: OAFZQVQMPDTBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-5-(4-thiomorpholinylsulfonyl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4845333
• LogD (pH = 7.4): 1.9488698
• Log P: 2.016256
• Molar Refractivity: 124.4212 cm^3
• Polarizability: 49.16581 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: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -5.76
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6