2-[4-(methylamino)-3-nitrobenzenesulfonamido]acetic acid

• ChemBase ID: 233886
• Molecular Formular: C9H11N3O6S
• Molecular Mass: 289.26514
• Monoisotopic Mass: 289.03685609
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NC)NCC(=O)O
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H11N3O6S/c1-10-7-3-2-6(4-8(7)12(15)16)19(17,18)11-5-9(13)14/h2-4,10-11H,5H2,1H3,(H,13,14)
• InChIKey: FJXVVESVYUZPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylamino)-3-nitrobenzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(methylamino)-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: ({[4-(methylamino)-3-nitrophenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD04633381
• PubChem SID: 164289796
• PubChem CID: 4987903

CALCULATED PROPERTIES

• Acid pKa: 2.2824297
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.701641
• LogD (pH = 7.4): -3.1750956
• Log P: 0.34369826
• Molar Refractivity: 66.7157 cm^3
• Polarizability: 24.955801 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.055

Product Information

• Purity: 95%