N-[7-(4-formyl-1,4-diazepane-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide

• ChemBase ID: 473394
• Molecular Formular: C23H27N5O4S
• Molecular Mass: 469.55658
• Monoisotopic Mass: 469.17837537
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(C=O)CCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C23H27N5O4S/c1-3-33(31,32)25-18-14-19(23(30)28-11-7-10-27(16-29)12-13-28)21-20(15-18)24-22(26(21)2)17-8-5-4-6-9-17/h4-6,8-9,14-16,25H,3,7,10-13H2,1-2H3
• InChIKey: WDPWRNDSTPZZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(4-formyl-1,4-diazepane-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[7-(4-formyl-1,4-diazepane-1-carbonyl)-1-methyl-2-phenyl-1,3-benzodiazol-5-yl]ethanesulfonamide
• Synonyms: N-{7-[(4-formyl-1,4-diazepan-1-yl)carbonyl]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4623995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6872902
• LogD (pH = 7.4): 0.7399304
• Log P: 0.77335405
• Molar Refractivity: 136.0904 cm^3
• Polarizability: 50.025234 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.4
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 3