4-{4-[(5-bromothiophen-2-yl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

• ChemBase ID: 239745
• Molecular Formular: C12H15BrN2O5S2
• Molecular Mass: 411.2919
• Monoisotopic Mass: 409.96057559
• SMILES: S(=O)(=O)(c1sc(cc1)Br)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C12H15BrN2O5S2/c13-9-1-4-12(21-9)22(19,20)15-7-5-14(6-8-15)10(16)2-3-11(17)18/h1,4H,2-3,5-8H2,(H,17,18)
• InChIKey: MKOLGZVKBDUNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-bromothiophen-2-yl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(5-bromothiophen-2-ylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-{4-[(5-bromothiophen-2-yl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD06024395
• PubChem SID: 164295655
• PubChem CID: 6467842

CALCULATED PROPERTIES

• Acid pKa: 3.534911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.151406
• LogD (pH = 7.4): -2.5579743
• Log P: 0.8066919
• Molar Refractivity: 82.2723 cm^3
• Polarizability: 33.304775 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%