5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

C23H25FN4O6S — CID 91633356

IUPAC5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C23H25FN4O6S/c1-13-19(22(30)31)26-28(5)21(13)34-17-11-10-14(12-18(17)35(32,33)27-23(2,3)4)25-20(29)15-8-6-7-9-16(15)24/h6-12,27H,1-5H3,(H,25,29)(H,30,31)
InChIKeyQSWYWTSSDBOYMA-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.69
Rot. Bonds7

About 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 91633356) has the molecular formula C23H25FN4O6S and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID91633356
Molecular FormulaC23H25FN4O6S
Molecular Weight504.54 g/mol
Exact Mass504.15
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C23H25FN4O6S/c1-13-19(22(30)31)26-28(5)21(13)34-17-11-10-14(12-18(17)35(32,33)27-23(2,3)4)25-20(29)15-8-6-7-9-16(15)24/h6-12,27H,1-5H3,(H,25,29)(H,30,31)
InChIKeyQSWYWTSSDBOYMA-UHFFFAOYSA-N
XLogP3.69
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid
CID 91633234
5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 83286019
5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285935
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83273575
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
N-[4-(tert-butylsulfamoyl)phenyl]-2-fluorobenzamide
CID 1306785

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (CID 91633356) is 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is QSWYWTSSDBOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6S/c1-13-19(22(30)31)26-28(5)21(13)34-17-11-10-14(12-18(17)35(32,33)27-23(2,3)4)25-20(29)15-8-6-7-9-16(15)24/h6-12,27H,1-5H3,(H,25,29)(H,30,31).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91633356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).