2-chloro-1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 251507
• Molecular Formular: C10H12Cl2N2O3S2
• Molecular Mass: 343.24988
• Monoisotopic Mass: 341.96663961
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H12Cl2N2O3S2/c11-7-9(15)13-3-5-14(6-4-13)19(16,17)10-2-1-8(12)18-10/h1-2H,3-7H2
• InChIKey: VSLONXNJKGMYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(5-chlorothiophen-2-ylsulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(5-chlorothien-2-yl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08444110
• PubChem SID: 164307417
• PubChem CID: 9449842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.354465
• LogD (pH = 7.4): 1.354465
• Log P: 1.354465
• Molar Refractivity: 73.3142 cm^3
• Polarizability: 29.873594 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 245°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%