2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid

C26H30FN3O5S — CID 168726243

IUPAC2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccn(-c2ccc(C3CCC(C(C)C)CC3)cc2)n1
InChIInChI=1S/C26H30FN3O5S/c1-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)30-13-12-25(28-30)36(33,34)29-23-15-22(27)21(26(31)32)14-24(23)35-3/h8-18,29H,4-7H2,1-3H3,(H,31,32)
InChIKeyXNDTVOMXNAZXGA-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.45
Rot. Bonds8

About 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid (PubChem CID 168726243) has the molecular formula C26H30FN3O5S and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
PubChem CID168726243
Molecular FormulaC26H30FN3O5S
Molecular Weight515.61 g/mol
Exact Mass515.19
IUPAC Name2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccn(-c2ccc(C3CCC(C(C)C)CC3)cc2)n1
InChIInChI=1S/C26H30FN3O5S/c1-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)30-13-12-25(28-30)36(33,34)29-23-15-22(27)21(26(31)32)14-24(23)35-3/h8-18,29H,4-7H2,1-3H3,(H,31,32)
InChIKeyXNDTVOMXNAZXGA-UHFFFAOYSA-N
XLogP5.45
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic 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

4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726532
4-[[2-[4-(4-ethylcyclohexyl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 167475507
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-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726344
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-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid
CID 167475475
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine
CID 167475474
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
2-fluoro-5-methoxy-4-[[1-(methoxymethyl)cyclopropyl]sulfonylamino]benzoic acid
CID 167886681
2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476772

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid (CID 168726243) is 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccn(-c2ccc(C3CCC(C(C)C)CC3)cc2)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid?
The InChIKey is XNDTVOMXNAZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5S/c1-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)30-13-12-25(28-30)36(33,34)29-23-15-22(27)21(26(31)32)14-24(23)35-3/h8-18,29H,4-7H2,1-3H3,(H,31,32).
What are the key properties of 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid has a molecular weight of 515.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 168726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).