2-chloro-1-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251572
• Molecular Formular: C10H13ClN2O3S2
• Molecular Mass: 308.80482
• Monoisotopic Mass: 308.00561197
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1sccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H13ClN2O3S2/c11-8-9(14)12-3-5-13(6-4-12)18(15,16)10-2-1-7-17-10/h1-2,7H,3-6,8H2
• InChIKey: LZJFXMUXSZGUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(thien-2-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD08444128
• PubChem SID: 164307482
• PubChem CID: 16226903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5844244
• LogD (pH = 7.4): 0.5844244
• Log P: 0.5844244
• Molar Refractivity: 69.3495 cm^3
• Polarizability: 27.848639 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%