3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 818380
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(C(=O)N)(CCC2)CC)c(cc1)C)N
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N)C(=O)N
• InChI: InChI=1S/C16H24N4O4S/c1-3-16(14(17)21)7-4-8-20(10-16)15(22)19-13-9-12(25(18,23)24)6-5-11(13)2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,21)(H,19,22)(H2,18,23,24)
• InChIKey: ILUDENHQMPPLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: 3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide
• Synonyms: N~1~-[5-(aminosulfonyl)-2-methylphenyl]-3-ethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8668674
• LogD (pH = 7.4): 0.866406
• Log P: 0.8668734
• Molar Refractivity: 95.7423 cm^3
• Polarizability: 36.834675 Å^3
• Polar Surface Area: 135.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.61
• LOG S: -2.67
• Polar Surface Area: 135.59 Å^2
• Rotatable Bonds: 4