2-chloro-1-[4-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251461
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc2c(cc1)CCCC2
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H21ClN2O3S/c17-12-16(20)18-7-9-19(10-8-18)23(21,22)15-6-5-13-3-1-2-4-14(13)11-15/h5-6,11H,1-4,7-10,12H2
• InChIKey: LDVXWIYWRRICLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD09040341
• PubChem SID: 164307371
• PubChem CID: 16226871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0902407
• LogD (pH = 7.4): 2.0902407
• Log P: 2.0902407
• Molar Refractivity: 90.566 cm^3
• Polarizability: 35.500954 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%