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

C23H25FN4O6S — CID 91633270

IUPAC5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1Oc1c(C)c(C(=O)O)nn1C
InChIInChI=1S/C23H25FN4O6S/c1-5-13(2)27-35(32,33)19-12-15(25-21(29)16-8-6-7-9-17(16)24)10-11-18(19)34-22-14(3)20(23(30)31)26-28(22)4/h6-13,27H,5H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyZRPJWRSVIVQASF-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.69
Rot. Bonds9

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

5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 91633270) has the molecular formula C23H25FN4O6S and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID91633270
Molecular FormulaC23H25FN4O6S
Molecular Weight504.54 g/mol
Exact Mass504.15
IUPAC Name5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1Oc1c(C)c(C(=O)O)nn1C
InChIInChI=1S/C23H25FN4O6S/c1-5-13(2)27-35(32,33)19-12-15(25-21(29)16-8-6-7-9-17(16)24)10-11-18(19)34-22-14(3)20(23(30)31)26-28(22)4/h6-13,27H,5H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyZRPJWRSVIVQASF-UHFFFAOYSA-N
XLogP3.69
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633356
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 98441862
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 98440802
1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 83286019
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439890
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439891
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98440832
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141

Frequently Asked Questions

What is the IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (CID 91633270) is 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is CCC(C)NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1Oc1c(C)c(C(=O)O)nn1C.
What is the InChIKey of 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is ZRPJWRSVIVQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6S/c1-5-13(2)27-35(32,33)19-12-15(25-21(29)16-8-6-7-9-17(16)24)10-11-18(19)34-22-14(3)20(23(30)31)26-28(22)4/h6-13,27H,5H2,1-4H3,(H,25,29)(H,30,31).
What are the key properties of 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91633270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).