2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 5615
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(ccc(cc1)S(=O)(=O)NCC(=O)O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)
• InChIKey: GNSLACGSDSJAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(4-phenylpiperidin-1-yl)benzenesulfonamidoacetic acid
• Synonyms: [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID

Database IDs

• PubChem SID: 99444457; 160969043
• PubChem CID: 1948

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.611896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05884698
• LogD (pH = 7.4): -0.8301576
• Log P: 1.967969
• Molar Refractivity: 100.4114 cm^3
• Polarizability: 38.949738 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -4.47
• Solubility (Water): 1.27e-02 g/l

DETAILS

DrugBank - DB07986

Drug information: experimental