4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C21H23F3N2O5S — CID 166756980

IUPAC4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1
InChIInChI=1S/C21H23F3N2O5S/c1-2-13-5-6-14(20(28)29)10-19(13)32(30,31)25-17-11-15(21(22,23)24)7-8-18(17)26-9-3-4-16(27)12-26/h5-8,10-11,16,25,27H,2-4,9,12H2,1H3,(H,28,29)
InChIKeyFKVHJNONJSQIDF-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.73
Rot. Bonds6

About 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 166756980) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID166756980
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1
InChIInChI=1S/C21H23F3N2O5S/c1-2-13-5-6-14(20(28)29)10-19(13)32(30,31)25-17-11-15(21(22,23)24)7-8-18(17)26-9-3-4-16(27)12-26/h5-8,10-11,16,25,27H,2-4,9,12H2,1H3,(H,28,29)
InChIKeyFKVHJNONJSQIDF-UHFFFAOYSA-N
XLogP3.73
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]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

methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 166756980) is 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1.
What is the InChIKey of 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is FKVHJNONJSQIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-2-13-5-6-14(20(28)29)10-19(13)32(30,31)25-17-11-15(21(22,23)24)7-8-18(17)26-9-3-4-16(27)12-26/h5-8,10-11,16,25,27H,2-4,9,12H2,1H3,(H,28,29).
What are the key properties of 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 166756980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).