2-[3-nitro-4-(pyrrolidin-1-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 233920
• Molecular Formular: C12H15N3O6S
• Molecular Mass: 329.329
• Monoisotopic Mass: 329.06815622
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCCC2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C12H15N3O6S/c16-12(17)8-13-22(20,21)9-3-4-10(11(7-9)15(18)19)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,8H2,(H,16,17)
• InChIKey: QRJVNKHBCYPSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-nitro-4-(pyrrolidin-1-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 3-nitro-4-(pyrrolidin-1-yl)benzenesulfonamidoacetic acid
• Synonyms: {[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05261212
• PubChem SID: 164289830
• PubChem CID: 3867122

CALCULATED PROPERTIES

• Acid pKa: 2.250239
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.332485
• LogD (pH = 7.4): -2.7848568
• Log P: 0.7347615
• Molar Refractivity: 78.4915 cm^3
• Polarizability: 29.687504 Å^3
• Polar Surface Area: 132.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%