N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C31H31F3N4O4S — CID 141284575

About N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 141284575) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 141284575
• Molecular Formula: C31H31F3N4O4S
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.20
• IUPAC Name: N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: CC(C)(C)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc2c1OCC2(C)C
• InChI: InChI=1S/C31H31F3N4O4S/c1-29(2,3)23-14-20(15-24-27(23)42-17-30(24,4)5)36-28(39)25-16-26(18-6-8-19(9-7-18)31(32,33)34)38(37-25)21-10-12-22(13-11-21)43(35,40)41/h6-16H,17H2,1-5H3,(H,36,39)(H2,35,40,41)
• InChIKey: MJGTXPTVNCLFKS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 141284575) is N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CC(C)(C)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc2c1OCC2(C)C.

What is the InChIKey of N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is MJGTXPTVNCLFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-29(2,3)23-14-20(15-24-27(23)42-17-30(24,4)5)36-28(39)25-16-26(18-6-8-19(9-7-18)31(32,33)34)38(37-25)21-10-12-22(13-11-21)43(35,40)41/h6-16H,17H2,1-5H3,(H,36,39)(H2,35,40,41).

What are the key properties of N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 141284575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).