5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid

C22H23ClN4O6S — CID 91633234

IUPAC5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C22H23ClN4O6S/c1-22(2,3)26-34(31,32)18-11-13(24-20(28)14-7-5-6-8-15(14)23)9-10-17(18)33-19-12-16(21(29)30)25-27(19)4/h5-12,26H,1-4H3,(H,24,28)(H,29,30)
InChIKeyCIGQXDLAHGSWFV-UHFFFAOYSA-N
MW506.97 g/mol
LogP3.89
Rot. Bonds7

About 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid

5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid (PubChem CID 91633234) has the molecular formula C22H23ClN4O6S and a molecular weight of 506.97 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid
PubChem CID91633234
Molecular FormulaC22H23ClN4O6S
Molecular Weight506.97 g/mol
Exact Mass506.10
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C22H23ClN4O6S/c1-22(2,3)26-34(31,32)18-11-13(24-20(28)14-7-5-6-8-15(14)23)9-10-17(18)33-19-12-16(21(29)30)25-27(19)4/h5-12,26H,1-4H3,(H,24,28)(H,29,30)
InChIKeyCIGQXDLAHGSWFV-UHFFFAOYSA-N
XLogP3.89
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633356
5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
CID 68759354
5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(cyclobutanecarbonylamino)phenoxy]-1-methylpyrazole-3-carboxylic acid
CID 83275606
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 83274009
1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
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
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467
N-(3-amino-4-methoxyphenyl)-2-chlorobenzamide
CID 23464385

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid (CID 91633234) is 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CIGQXDLAHGSWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6S/c1-22(2,3)26-34(31,32)18-11-13(24-20(28)14-7-5-6-8-15(14)23)9-10-17(18)33-19-12-16(21(29)30)25-27(19)4/h5-12,26H,1-4H3,(H,24,28)(H,29,30).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid?
5-[2-(tert-butylsulfamoyl)-4-[(2-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 506.97 g/mol, XLogP of 3.89, 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-chlorobenzoyl)amino]phenoxy]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).