methyl 4-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]benzoate

• ChemBase ID: 501407
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-24-16(21)13-4-6-14(7-5-13)18-8-10-19(11-9-18)15(20)3-2-12-25(17,22)23/h4-7H,2-3,8-12H2,1H3,(H2,17,22,23)
• InChIKey: KPUSNAAONDUDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-{4-[4-(aminosulfonyl)butanoyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0026902668
• LogD (pH = 7.4): 0.0027035677
• Log P: 0.002723221
• Molar Refractivity: 93.9192 cm^3
• Polarizability: 36.50972 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.41
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7