N-(4-aminobenzenesulfonyl)benzamide

• ChemBase ID: 102768
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
• InChIKey: PBCZLFBEBARBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobenzenesulfonyl)benzamide
• IUPAC Traditional name: N-(4-aminobenzenesulfonyl)benzamide; sulfabenzamide
• Synonyms: N-[p-Aminobenzene-sulfonyl]benzamide; N-(4-Aminobenzenesulfonyl)benzamide; SULFABENZAMIDE; Sulfabenzamide; N-[(4-Aminophenyl)sulfonyl]-benzamide; N-(Benzoyl)-4-aminobenzenesulfonamide; N1-Benzoylsulfanilamide; NSC 74587; NSC 74587G; Sulfabenzamid.; N-(4-氨基苯磺酰)苯甲酰胺; 苯酰磺胺

Database IDs

• CAS Number: 127-71-9
• EC Number: 204-859-4
• MDL Number: MFCD00044890
• Beilstein Number: 2139003
• PubChem SID: 24899854; 24870426; 162091231
• PubChem CID: 5319

CALCULATED PROPERTIES

• Acid pKa: 4.315043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.819183
• LogD (pH = 7.4): 0.65294874
• Log P: 1.5931333
• Molar Refractivity: 73.1527 cm^3
• Polarizability: 28.049362 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CV5802500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H12N2O3S

DETAILS

MP Biomedicals - 02102981

Crystalline

Sigma Aldrich - 46762

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - S689030

Has anti-bacterial activity.

REFERENCES

• Donaruma, L. et al.: J. Med. Chem. 14, 244 (1971)