5-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 372931
• Molecular Formular: C22H26N4O5S
• Molecular Mass: 458.53064
• Monoisotopic Mass: 458.16239095
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC3OCCOC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C22H26N4O5S/c1-3-26-15(2)24-20-12-16(25-32(28,29)18-7-5-4-6-8-18)11-19(21(20)26)22(27)23-13-17-14-30-9-10-31-17/h4-8,11-12,17,25H,3,9-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: BCPASTBOZWPIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzenesulfonamido-N-(1,4-dioxan-2-ylmethyl)-3-ethyl-2-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5775805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7533927
• LogD (pH = 7.4): 1.1044523
• Log P: 1.1839824
• Molar Refractivity: 119.65 cm^3
• Polarizability: 47.59371 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.28
• LOG S: -4.03
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 5