2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 253907
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCN(C(=O)C(Cl)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)C(Cl)C
• InChI: InChI=1S/C14H19ClN2O3S/c1-11-3-5-13(6-4-11)21(19,20)17-9-7-16(8-10-17)14(18)12(2)15/h3-6,12H,7-10H2,1-2H3
• InChIKey: MKYUQNJCZZCAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-{4-[(4-methylbenzene)sulfonyl]piperazin-1-yl}propan-1-one

Database IDs

• MDL Number: MFCD10015891
• PubChem SID: 164309817
• PubChem CID: 43415459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.720172
• LogD (pH = 7.4): 1.720172
• Log P: 1.720172
• Molar Refractivity: 82.6189 cm^3
• Polarizability: 32.63154 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%