4-({4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}sulfonyl)benzoic acid

• ChemBase ID: 268318
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN1CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c21-17(22)15-3-5-16(6-4-15)25(23,24)20-13-11-19(12-14-20)10-9-18-7-1-2-8-18/h3-6H,1-2,7-14H2,(H,21,22)
• InChIKey: LWOQTBKEPZFWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-ylsulfonyl}benzoic acid
• Synonyms: 4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD16622081
• PubChem SID: 164324228
• PubChem CID: 45416751

CALCULATED PROPERTIES

• Acid pKa: 3.6924813
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.780829
• LogD (pH = 7.4): -1.7775365
• Log P: -1.776087
• Molar Refractivity: 96.8757 cm^3
• Polarizability: 37.973133 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.499

Product Information

• Purity: 95%