2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid

C15H17F2N3O4S — CID 166350219

IUPAC2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
SMILESCc1nn(CC(C)C)cc1S(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H17F2N3O4S/c1-8(2)6-20-7-14(9(3)18-20)25(23,24)19-13-4-10(15(21)22)11(16)5-12(13)17/h4-5,7-8,19H,6H2,1-3H3,(H,21,22)
InChIKeyBDWAEAGGBPSDKQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.62
Rot. Bonds6

About 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid

2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 166350219) has the molecular formula C15H17F2N3O4S and a molecular weight of 373.38 g/mol. Its IUPAC name is 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
PubChem CID166350219
Molecular FormulaC15H17F2N3O4S
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC Name2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
SMILESCc1nn(CC(C)C)cc1S(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C15H17F2N3O4S/c1-8(2)6-20-7-14(9(3)18-20)25(23,24)19-13-4-10(15(21)22)11(16)5-12(13)17/h4-5,7-8,19H,6H2,1-3H3,(H,21,22)
InChIKeyBDWAEAGGBPSDKQ-UHFFFAOYSA-N
XLogP2.62
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
CID 166343459
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
4-[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]-2-fluorobenzoic acid
CID 136529828
N-(3,4-difluorophenyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22773467
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328623
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
1-benzyl-3-methyl-N-(2,3,4-trifluorophenyl)pyrazole-4-sulfonamide
CID 42283111
5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242
3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82970535

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid (CID 166350219) is 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid is Cc1nn(CC(C)C)cc1S(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is BDWAEAGGBPSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O4S/c1-8(2)6-20-7-14(9(3)18-20)25(23,24)19-13-4-10(15(21)22)11(16)5-12(13)17/h4-5,7-8,19H,6H2,1-3H3,(H,21,22).
What are the key properties of 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid?
2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 373.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 166350219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).