4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 4815
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: O=S(=O)(NC(C)(C)C)c1ccc(cc1)c1cc2c(N)n[nH]c2cc1
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
• InChIKey: KFJCXIOVAGJCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
• Synonyms: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

Database IDs

• PubChem SID: 160968247; 99443633
• PubChem CID: 24963047

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161814
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5915473
• LogD (pH = 7.4): 2.592051
• Log P: 2.592731
• Molar Refractivity: 97.0834 cm^3
• Polarizability: 39.367813 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.75
• LOG S: -4.69
• Solubility (Water): 6.96e-03 g/l

DETAILS

DrugBank - DB07162

Drug information: experimental