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

• ChemBase ID: 234530
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C(Cl)C)ccc1
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H19ClN2O3S/c1-11(15)14(18)16-12-6-5-7-13(10-12)21(19,20)17-8-3-2-4-9-17/h5-7,10-11H,2-4,8-9H2,1H3,(H,16,18)
• InChIKey: MUMXHEHIKUEIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(piperidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-(piperidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[3-(piperidin-1-ylsulfonyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD06356472
• PubChem SID: 164290440
• PubChem CID: 3544611

CALCULATED PROPERTIES

• Acid pKa: 12.843117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2208133
• LogD (pH = 7.4): 2.2208118
• Log P: 2.2208133
• Molar Refractivity: 84.2614 cm^3
• Polarizability: 32.692406 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%