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

C22H25F3N2O5S — CID 166756989

IUPACmethyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1
InChIInChI=1S/C22H25F3N2O5S/c1-3-14-6-7-15(21(29)32-2)11-20(14)33(30,31)26-18-12-16(22(23,24)25)8-9-19(18)27-10-4-5-17(28)13-27/h6-9,11-12,17,26,28H,3-5,10,13H2,1-2H3
InChIKeyBGHPFNGHOFZKEV-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.82
Rot. Bonds6

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

methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 166756989) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID166756989
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Namemethyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1
InChIInChI=1S/C22H25F3N2O5S/c1-3-14-6-7-15(21(29)32-2)11-20(14)33(30,31)26-18-12-16(22(23,24)25)8-9-19(18)27-10-4-5-17(28)13-27/h6-9,11-12,17,26,28H,3-5,10,13H2,1-2H3
InChIKeyBGHPFNGHOFZKEV-UHFFFAOYSA-N
XLogP3.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 151464029
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
methyl 4-ethyl-3-[[5-(1,2-oxazol-5-yl)-2-piperidin-1-ylphenyl]sulfamoyl]benzoate
CID 151610280
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
CID 18920110
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 166756989) is methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC(O)C1.
What is the InChIKey of methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is BGHPFNGHOFZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-3-14-6-7-15(21(29)32-2)11-20(14)33(30,31)26-18-12-16(22(23,24)25)8-9-19(18)27-10-4-5-17(28)13-27/h6-9,11-12,17,26,28H,3-5,10,13H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 486.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 166756989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).