2-{4-chloro-2-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxy}acetic acid

• ChemBase ID: 862393
• Molecular Formular: C13H18ClN3O5S
• Molecular Mass: 363.81712
• Monoisotopic Mass: 363.06556937
• SMILES: S(=O)(=O)(N1CCN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1)N
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(CC1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C13H18ClN3O5S/c14-11-1-2-12(22-9-13(18)19)10(7-11)8-16-3-5-17(6-4-16)23(15,20)21/h1-2,7H,3-6,8-9H2,(H,18,19)(H2,15,20,21)
• InChIKey: YZTFUAKNMNXSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-chloro-2-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxyacetic acid
• Synonyms: (2-{[4-(aminosulfonyl)piperazin-1-yl]methyl}-4-chlorophenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3697815
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2852597
• LogD (pH = 7.4): -3.444305
• Log P: -1.9525163
• Molar Refractivity: 84.6503 cm^3
• Polarizability: 34.074337 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -4.81
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 5