methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate

C22H22F3N3O5S — CID 152569243

IUPACmethyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCC(C#N)CC2)c1
InChIInChI=1S/C22H22F3N3O5S/c1-32-19-6-3-15(21(29)33-2)11-20(19)34(30,31)27-17-12-16(22(23,24)25)4-5-18(17)28-9-7-14(13-26)8-10-28/h3-6,11-12,14,27H,7-10H2,1-2H3
InChIKeyYRDBALKYWQJWJE-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate

methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate (PubChem CID 152569243) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
PubChem CID152569243
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Namemethyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCC(C#N)CC2)c1
InChIInChI=1S/C22H22F3N3O5S/c1-32-19-6-3-15(21(29)33-2)11-20(19)34(30,31)27-17-12-16(22(23,24)25)4-5-18(17)28-9-7-14(13-26)8-10-28/h3-6,11-12,14,27H,7-10H2,1-2H3
InChIKeyYRDBALKYWQJWJE-UHFFFAOYSA-N
XLogP4.04
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

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 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
2,5-dimethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4827921
5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 167367546
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate
CID 99675810

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate (CID 152569243) is methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCC(C#N)CC2)c1.
What is the InChIKey of methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate?
The InChIKey is YRDBALKYWQJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-32-19-6-3-15(21(29)33-2)11-20(19)34(30,31)27-17-12-16(22(23,24)25)4-5-18(17)28-9-7-14(13-26)8-10-28/h3-6,11-12,14,27H,7-10H2,1-2H3.
What are the key properties of methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate?
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate has a molecular weight of 497.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 152569243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).