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

• ChemBase ID: 233887
• Molecular Formular: C10H13N3O6S
• Molecular Mass: 303.29172
• Monoisotopic Mass: 303.05250615
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)N(C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C10H13N3O6S/c1-12(2)8-4-3-7(5-9(8)13(16)17)20(18,19)11-6-10(14)15/h3-5,11H,6H2,1-2H3,(H,14,15)
• InChIKey: XUTPCJXRHJRFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633385
• PubChem SID: 164289797
• PubChem CID: 4987904

CALCULATED PROPERTIES

• Acid pKa: 2.2521276
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7369165
• LogD (pH = 7.4): -3.1905966
• Log P: 0.328964
• Molar Refractivity: 70.9505 cm^3
• Polarizability: 26.762188 Å^3
• Polar Surface Area: 132.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%