2-{[4-(ethanesulfonyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 102882
• Molecular Formular: C16H14N2O6S
• Molecular Mass: 362.35716
• Monoisotopic Mass: 362.05725718
• SMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2c(cccc2)C(=O)O)cc1
• Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: SNWQKAWITMVCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(ethanesulfonyl)phenyl]carbamoyl}benzoic acid; 2-{[4-(acetamidosulfonyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: tamid; 2-{[4-(acetamidosulfonyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-([(4-([Acetylamino]sulfonyl)phenyl)amino]carbonyl)benzoic acid; PHTHALYLSULFACETAMIDE; Phthalylsulfacetamide; 2-([(4-([乙酰胺基]磺酰基)苯基)氨基]羰基)苯甲酸; 酞磺醋胺

Database IDs

• CAS Number: 131-69-1
• EC Number: 205-035-7
• MDL Number: MFCD00020275
• PubChem SID: 24898195; 162090771
• PubChem CID: 8574

CALCULATED PROPERTIES

• Acid pKa: 2.8921862
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0100446
• LogD (pH = 7.4): -3.1073554
• Log P: 1.3173527
• Molar Refractivity: 90.5715 cm^3
• Polarizability: 34.41842 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

MP Biomedicals - 02104893

Crystalline