N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide

• ChemBase ID: 727092
• Molecular Formular: C13H17N5O4S
• Molecular Mass: 339.37018
• Monoisotopic Mass: 339.10012505
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(C#N)c(cc2)OC)CC1)N
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H17N5O4S/c1-22-12-3-2-11(8-10(12)9-14)16-13(19)17-4-6-18(7-5-17)23(15,20)21/h2-3,8H,4-7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: YBPILCYFLUKMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
• Synonyms: 4-(aminosulfonyl)-N-(3-cyano-4-methoxyphenyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.415536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8638144
• LogD (pH = 7.4): -0.86385113
• Log P: -0.863814
• Molar Refractivity: 84.2729 cm^3
• Polarizability: 32.45779 Å^3
• Polar Surface Area: 128.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -2.39
• Polar Surface Area: 128.76 Å^2
• Rotatable Bonds: 2