4-(3-amino-4-methoxybenzenesulfonyl)piperazin-2-one

• ChemBase ID: 277953
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C11H15N3O4S/c1-18-10-3-2-8(6-9(10)12)19(16,17)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
• InChIKey: DUWJYYMOPNNKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-4-methoxybenzenesulfonyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-amino-4-methoxybenzenesulfonyl)piperazin-2-one
• Synonyms: 4-[(3-amino-4-methoxybenzene)sulfonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD12617414
• PubChem SID: 164333863
• PubChem CID: 29268183

CALCULATED PROPERTIES

• Acid pKa: 13.077925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2371088
• LogD (pH = 7.4): -1.2367817
• Log P: -1.2367767
• Molar Refractivity: 70.0074 cm^3
• Polarizability: 27.224081 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%