3-chloro-N-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]propanamide

• ChemBase ID: 251439
• Molecular Formular: C15H21ClN2O4S
• Molecular Mass: 360.85624
• Monoisotopic Mass: 360.09105584
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCCl)ccc1OC)N1CCCCC1
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCCCC1)OC
• InChI: InChI=1S/C15H21ClN2O4S/c1-22-13-6-5-12(17-15(19)7-8-16)11-14(13)23(20,21)18-9-3-2-4-10-18/h5-6,11H,2-4,7-10H2,1H3,(H,17,19)
• InChIKey: DWLQMXNIGDOHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 3-chloro-N-[4-methoxy-3-(piperidin-1-ylsulfonyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD08444095
• PubChem SID: 164307349
• PubChem CID: 16226860

CALCULATED PROPERTIES

• Acid pKa: 14.028188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7313905
• LogD (pH = 7.4): 1.7313904
• Log P: 1.7313905
• Molar Refractivity: 90.9301 cm^3
• Polarizability: 35.240025 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%