4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C23H24FN3O5S — CID 168726532

IUPAC4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1cnn(-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C23H24FN3O5S/c1-32-22-11-19(23(28)29)20(24)12-21(22)26-33(30,31)18-13-25-27(14-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,28,29)
InChIKeyMHGOHSUXSIFDOT-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.57
Rot. Bonds7

About 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 168726532) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID168726532
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1cnn(-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C23H24FN3O5S/c1-32-22-11-19(23(28)29)20(24)12-21(22)26-33(30,31)18-13-25-27(14-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,28,29)
InChIKeyMHGOHSUXSIFDOT-UHFFFAOYSA-N
XLogP4.57
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
CID 168726243
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464
4-[[2-[4-(4-ethylcyclohexyl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 167475507
4-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726344
4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
CID 167476067
methyl 4-[[4-(4-cyclohexylphenyl)-3-fluorophenyl]sulfonylamino]-3-methoxybenzoate
CID 167476700
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
CID 170354457
2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid
CID 170354387

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 168726532) is 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1cnn(-c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is MHGOHSUXSIFDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-32-22-11-19(23(28)29)20(24)12-21(22)26-33(30,31)18-13-25-27(14-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,28,29).
What are the key properties of 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 168726532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).