N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1H-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide

• ChemBase ID: 125991
• Molecular Formular: C27H32N4O3S2
• Molecular Mass: 524.69798
• Monoisotopic Mass: 524.1915829
• SMILES: c1ccsc1S(=O)(=O)N(C)c1ccc2c(c1)nc(Cc1ccc(cn1)OCC)n2CC1CCCCC1
• Canonical SMILES: CCOc1ccc(nc1)Cc1nc2c(n1CC1CCCCC1)ccc(c2)N(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
• InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1H-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide
• Synonyms: AZ-11713908

Database IDs

• PubChem SID: 162220334
• PubChem CID: 57390958
• Chemspider ID: 26286889
• Wikipedia Title: AZ-11713908

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.964567
• LogD (pH = 7.4): 5.5611997
• Log P: 5.579962
• Molar Refractivity: 141.4503 cm^3
• Polarizability: 56.91869 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false