2-chloro-1-[4-(2,5-dimethoxybenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251576
• Molecular Formular: C14H19ClN2O5S
• Molecular Mass: 362.82906
• Monoisotopic Mass: 362.0703204
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C14H19ClN2O5S/c1-21-11-3-4-12(22-2)13(9-11)23(19,20)17-7-5-16(6-8-17)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: GRHWELWDQPEZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,5-dimethoxybenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,5-dimethoxybenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(2,5-dimethoxyphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD04116847
• PubChem SID: 164307486
• PubChem CID: 2051843

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3226439
• LogD (pH = 7.4): 0.3226439
• Log P: 0.3226439
• Molar Refractivity: 86.0102 cm^3
• Polarizability: 34.159 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%