N-(2-ethoxyethyl)-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 618633
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(=O)N(CC2)C)ccc1)NCCOCC
• Canonical SMILES: CCOCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C17H25N3O5S/c1-3-25-12-8-18-26(23,24)15-6-4-5-14(13-15)17(22)20-9-7-16(21)19(2)10-11-20/h4-6,13,18H,3,7-12H2,1-2H3
• InChIKey: NFCXFRMEVXMZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzenesulfonamide
• Synonyms: N-(2-ethoxyethyl)-3-[(4-methyl-5-oxo-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4053582
• LogD (pH = 7.4): -0.4066303
• Log P: -0.40534186
• Molar Refractivity: 98.2071 cm^3
• Polarizability: 38.117447 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.82
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6