1-{5-[4-(thiomorpholine-4-sulfonyl)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 554934
• Molecular Formular: C19H21N3O3S2
• Molecular Mass: 403.51834
• Monoisotopic Mass: 403.10243355
• SMILES: S(=O)(=O)(N1CCSCC1)c1ccc(c2cc3nc([nH]c3cc2)C(O)C)cc1
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1ccc(cc1)S(=O)(=O)N1CCSCC1)O
• InChI: InChI=1S/C19H21N3O3S2/c1-13(23)19-20-17-7-4-15(12-18(17)21-19)14-2-5-16(6-3-14)27(24,25)22-8-10-26-11-9-22/h2-7,12-13,23H,8-11H2,1H3,(H,20,21)
• InChIKey: NRHPNWGZEPTIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(thiomorpholine-4-sulfonyl)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{5-[4-(thiomorpholine-4-sulfonyl)phenyl]-1H-1,3-benzodiazol-2-yl}ethanol
• Synonyms: 1-{5-[4-(thiomorpholin-4-ylsulfonyl)phenyl]-1H-benzimidazol-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1459641
• LogD (pH = 7.4): 2.1950963
• Log P: 2.195852
• Molar Refractivity: 108.0529 cm^3
• Polarizability: 44.862503 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -4.16
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3