4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid

C19H19ClF3N3O5S — CID 66601188

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCN2CCOCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-24-17(16)26(6-5-25-7-9-31-10-8-25)32(29,30)15-3-1-13(2-4-15)18(27)28/h1-4,11-12H,5-10H2,(H,27,28)
InChIKeyVRFDOBLZCIFLEM-UHFFFAOYSA-N
MW493.89 g/mol
LogP2.98
Rot. Bonds7

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid (PubChem CID 66601188) has the molecular formula C19H19ClF3N3O5S and a molecular weight of 493.89 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid
PubChem CID66601188
Molecular FormulaC19H19ClF3N3O5S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCN2CCOCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-24-17(16)26(6-5-25-7-9-31-10-8-25)32(29,30)15-3-1-13(2-4-15)18(27)28/h1-4,11-12H,5-10H2,(H,27,28)
InChIKeyVRFDOBLZCIFLEM-UHFFFAOYSA-N
XLogP2.98
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-{[(4-Tert-butylphenyl)methyl][3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 49784028
4-[(4-Pyridin-2-ylpiperazin-1-yl)sulfonyl]benzoic acid
CID 6462902
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
4-(N-Benzyl-N-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 46937329
4-(N-Benzyl-N-(3-methyl-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 49783548
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl](cyclohexylmethyl)sulfamoyl}benzoic acid
CID 49783798
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl][(4-fluorophenyl)methyl]sulfamoyl}benzoic acid
CID 49783955
4-(N-Benzyl-N-(3-chloro-5-phenylpyridin-2-yl)sulfamoyl)benzoic acid
CID 49783960
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[3-(trifluoromethyl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784031
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784114
4-[Benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 49784184
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[4-fluoro-3-(trifluoromethyl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784256

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid (CID 66601188) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(CCN2CCOCC2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid?
The InChIKey is VRFDOBLZCIFLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-24-17(16)26(6-5-25-7-9-31-10-8-25)32(29,30)15-3-1-13(2-4-15)18(27)28/h1-4,11-12H,5-10H2,(H,27,28).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid has a molecular weight of 493.89 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2-morpholin-4-ylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66601188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).