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

C20H21F3N2O5S — CID 156773332

IUPACmethyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C20H21F3N2O5S/c1-30-19(27)13-5-8-17(26)18(11-13)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10H2,1H3
InChIKeyLGNRHWIRRMIDRD-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.99
Rot. Bonds5

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

methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 156773332) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID156773332
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Namemethyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C20H21F3N2O5S/c1-30-19(27)13-5-8-17(26)18(11-13)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10H2,1H3
InChIKeyLGNRHWIRRMIDRD-UHFFFAOYSA-N
XLogP3.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
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
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2477661
methyl 4-ethyl-3-[[5-(1,2-oxazol-5-yl)-2-piperidin-1-ylphenyl]sulfamoyl]benzoate
CID 151610280
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 156773332) is methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(O)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is LGNRHWIRRMIDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-30-19(27)13-5-8-17(26)18(11-13)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 458.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 156773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).