(2E)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide

• ChemBase ID: 175532
• Molecular Formular: C19H17N5O5S2
• Molecular Mass: 459.49878
• Monoisotopic Mass: 459.06711067
• SMILES: c1(nc(cc(n1)C)C)NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C)/C=C/c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C19H17N5O5S2/c1-12-11-13(2)21-19(20-12)23-31(28,29)16-7-3-14(4-8-16)22-17(25)9-5-15-6-10-18(30-15)24(26)27/h3-11H,1-2H3,(H,22,25)(H,20,21,23)/b9-5+
• InChIKey: BQFCRZZSQUMLRS-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide
• Synonyms: (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide; N-[4-[[(4,6-Dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-3-(5-nitro-2-thienyl)-2-propenamide; 3-(5-Nitro-2-thiophene)acrylic Acid Sulfadimidine Amide

Database IDs

• CAS Number: 429622-48-0
• PubChem SID: 164231442
• PubChem CID: 1562062

CALCULATED PROPERTIES

• Acid pKa: 6.883773
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.0793705
• LogD (pH = 7.4): 2.6013136
• Log P: 3.094931
• Molar Refractivity: 117.3372 cm^3
• Polarizability: 43.77731 Å^3
• Polar Surface Area: 146.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone (Sparingly); DMSO
• Apperance: Ornage Solid
• Melting Point: 212-214°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N565450

3-(5-Nitro-2-thiophene)acrylic Acid Sulfadimidine Amide is the 4,6-dimethylpyrimidin-2-yl analogue of Nercrosulfonamide (N388600).

REFERENCES

• Sun, L. et al.: Cell, 148, 213 (2012)