4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 328105
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CCN(CCC2)C)ccc1)N
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C14H22N4O3S/c1-17-6-3-7-18(9-8-17)14(19)16-13-5-2-4-12(10-13)11-22(15,20)21/h2,4-5,10H,3,6-9,11H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: YJUUDDLCZPRLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-methyl-N-[3-(sulfamoylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: N-{3-[(aminosulfonyl)methyl]phenyl}-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8771458
• LogD (pH = 7.4): -1.1119808
• Log P: -0.3999909
• Molar Refractivity: 87.0519 cm^3
• Polarizability: 33.53508 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: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.43
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3