2-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}benzoic acid

• ChemBase ID: 60097
• Molecular Formular: C21H25N3O5S
• Molecular Mass: 431.5053
• Monoisotopic Mass: 431.15149192
• SMILES: S(=O)(=O)(N1CCCCC1)CCN(C(=O)c1c(C(=O)O)cccc1)Cc1ccncc1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)N(Cc1ccncc1)CCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C21H25N3O5S/c25-20(18-6-2-3-7-19(18)21(26)27)23(16-17-8-10-22-11-9-17)14-15-30(28,29)24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-16H2,(H,26,27)
• InChIKey: BWDAZLCAPIDZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}benzoic acid
• Synonyms: 2-{[[2-(Piperidin-1-ylsulfonyl)ethyl](pyridin-4-ylmethyl)amino]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD08745519
• PubChem SID: 162025838
• PubChem CID: 16426067

CALCULATED PROPERTIES

• Acid pKa: 3.6369123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4041348
• LogD (pH = 7.4): -1.959927
• Log P: 0.15598515
• Molar Refractivity: 112.7988 cm^3
• Polarizability: 43.558777 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false