4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 552651
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3c(C)cccc3)CCC2)ccc1)N
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c1-15-6-2-3-9-18(15)22-10-5-11-23(13-12-22)19(24)21-16-7-4-8-17(14-16)27(20,25)26/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,24)(H2,20,25,26)
• InChIKey: GDRANFWIIWZGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methylphenyl)-N-(3-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(aminosulfonyl)phenyl]-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1164484
• LogD (pH = 7.4): 2.239765
• Log P: 2.2424145
• Molar Refractivity: 108.0042 cm^3
• Polarizability: 40.768333 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.79
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3