2-chloro-1-[4-(2,3-dihydro-1H-indene-5-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 250422
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc2c(cc1)CCC2
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19ClN2O3S/c16-11-15(19)17-6-8-18(9-7-17)22(20,21)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,6-9,11H2
• InChIKey: SWPGKRORGRDTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,3-dihydro-1H-indene-5-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,3-dihydro-1H-indene-5-sulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD07348596
• PubChem SID: 164306332
• PubChem CID: 7131063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.645672
• LogD (pH = 7.4): 1.645672
• Log P: 1.645672
• Molar Refractivity: 85.965 cm^3
• Polarizability: 33.671524 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%