2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251536
• Molecular Formular: C15H19ClN2O5S
• Molecular Mass: 374.83976
• Monoisotopic Mass: 374.0703204
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H19ClN2O5S/c16-11-15(19)17-4-6-18(7-5-17)24(20,21)12-2-3-13-14(10-12)23-9-1-8-22-13/h2-3,10H,1,4-9,11H2
• InChIKey: USVKCFQYVFZHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD07850223
• PubChem SID: 164307446
• PubChem CID: 9115245

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2110787
• LogD (pH = 7.4): 0.2110787
• Log P: 0.2110787
• Molar Refractivity: 88.9066 cm^3
• Polarizability: 35.27384 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%