6-chloro-7-(piperazine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

• ChemBase ID: 253441
• Molecular Formular: C12H15Cl2N3O4S
• Molecular Mass: 368.2362
• Monoisotopic Mass: 367.01603234
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CO2)cc1Cl)N1CCNCC1.Cl
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)S(=O)(=O)N1CCNCC1)Cl.Cl
• InChI: InChI=1S/C12H14ClN3O4S.ClH/c13-8-5-9-10(20-7-12(17)15-9)6-11(8)21(18,19)16-3-1-14-2-4-16;/h5-6,14H,1-4,7H2,(H,15,17);1H
• InChIKey: IRQGVHNXZNWGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-(piperazine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride
• IUPAC Traditional name: 6-chloro-7-(piperazine-1-sulfonyl)-2,4-dihydro-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 6-chloro-7-(piperazin-1-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one hydrochloride

Database IDs

• MDL Number: MFCD09054659
• PubChem SID: 164309351
• PubChem CID: 42936051

CALCULATED PROPERTIES

• Acid pKa: 11.108036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7855303
• LogD (pH = 7.4): -0.32255653
• Log P: -0.12388684
• Molar Refractivity: 78.3366 cm^3
• Polarizability: 30.659431 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%
• Salt Data: HCl