4-[(3-methylphenyl)amino]pyridine-3-sulfonamide

• ChemBase ID: 173959
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(cccc(c1)Nc1ccncc1S(=O)(=O)N)C
• Canonical SMILES: Cc1cccc(c1)Nc1ccncc1S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)
• InChIKey: ZXPCUGWAKUIOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)amino]pyridine-3-sulfonamide
• IUPAC Traditional name: 4-[(3-methylphenyl)amino]pyridine-3-sulfonamide
• Synonyms: 3-Sulfonamido-4-(3-methylanilino)pyridine; BM 960102; 4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide; 4-(3'-Methylphenyl)amino-3-pyridinesulfonamide

Database IDs

• CAS Number: 72811-73-5
• PubChem SID: 164229869
• PubChem CID: 819349

CALCULATED PROPERTIES

• Acid pKa: 9.623397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2931976
• LogD (pH = 7.4): 1.3123585
• Log P: 1.3149513
• Molar Refractivity: 69.5864 cm^3
• Polarizability: 27.21085 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 162-164°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - M320675

Torasemide intermediate.

REFERENCES

• Masereel, B., et al.: J. Med. Chem., 41, 3239 (1995)
• Masereel, B., et al.: Eur., J. Med. Chem., 30, 343 (1995)