2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251446
• Molecular Formular: C14H17ClN2O5S
• Molecular Mass: 360.81318
• Monoisotopic Mass: 360.05467033
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2
• InChIKey: BADSZXHBCSWVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD04116857
• PubChem SID: 164307356
• PubChem CID: 2051980

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15111896
• LogD (pH = 7.4): 0.15111896
• Log P: 0.15111896
• Molar Refractivity: 84.0412 cm^3
• Polarizability: 33.453026 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%