4-(tert-butylamino)-3-(tert-butylsulfamoyl)benzoic acid

• ChemBase ID: 236390
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: S(=O)(=O)(c1c(NC(C)(C)C)ccc(c1)C(=O)O)NC(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC(C)(C)C)NC(C)(C)C
• InChI: InChI=1S/C15H24N2O4S/c1-14(2,3)16-11-8-7-10(13(18)19)9-12(11)22(20,21)17-15(4,5)6/h7-9,16-17H,1-6H3,(H,18,19)
• InChIKey: GVUAPBFHEYGTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylamino)-3-(tert-butylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(tert-butylamino)-3-(tert-butylsulfamoyl)benzoic acid
• Synonyms: 4-(tert-butylamino)-3-[(tert-butylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06358009
• PubChem SID: 164292300
• PubChem CID: 2513270

CALCULATED PROPERTIES

• Acid pKa: 4.403686
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9128796
• LogD (pH = 7.4): -0.8442377
• Log P: 2.041233
• Molar Refractivity: 88.1738 cm^3
• Polarizability: 33.838474 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%