N-(1H-indazol-6-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 266662
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C14H13N3O2S/c1-10-2-6-13(7-3-10)20(18,19)17-12-5-4-11-9-15-16-14(11)8-12/h2-9,17H,1H3,(H,15,16)
• InChIKey: FXJCEODYVRXNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-6-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(1H-indazol-6-yl)-4-methylbenzenesulfonamide
• Synonyms: N-(1H-indazol-6-yl)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03550645
• PubChem SID: 164322572
• PubChem CID: 2091314

CALCULATED PROPERTIES

• Acid pKa: 7.862076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2957008
• LogD (pH = 7.4): 2.1854079
• Log P: 2.2973943
• Molar Refractivity: 77.9465 cm^3
• Polarizability: 31.25538 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 3.008

Product Information

• Purity: 95%