(2E)-4-[4-(3-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid

• ChemBase ID: 234303
• Molecular Formular: C14H15N3O7S
• Molecular Mass: 369.3498
• Monoisotopic Mass: 369.06307084
• SMILES: S(=O)(=O)(N1CCN(C(=O)/C=C/C(=O)O)CC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)/C=C/C(=O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H15N3O7S/c18-13(4-5-14(19)20)15-6-8-16(9-7-15)25(23,24)12-3-1-2-11(10-12)17(21)22/h1-5,10H,6-9H2,(H,19,20)/b5-4+
• InChIKey: AVPUHKCDENOLPD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[4-(3-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-[4-(3-nitrobenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-{4-[(3-nitrophenyl)sulfonyl]piperazin-1-yl}-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD05267056
• PubChem SID: 164290213
• PubChem CID: 6246584

CALCULATED PROPERTIES

• Acid pKa: 3.0679626
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.193735
• LogD (pH = 7.4): -3.24528
• Log P: 0.22305821
• Molar Refractivity: 87.6186 cm^3
• Polarizability: 33.22061 Å^3
• Polar Surface Area: 140.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%