2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate

C19H19ClF3N3O5S — CID 2335638

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-25-17(16)24-5-8-31-18(27)13-1-3-15(4-2-13)32(28,29)26-6-9-30-10-7-26/h1-4,11-12H,5-10H2,(H,24,25)
InChIKeyBAPXEOYCQOUUNG-UHFFFAOYSA-N
MW493.89 g/mol
LogP3.04
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2335638) has the molecular formula C19H19ClF3N3O5S and a molecular weight of 493.89 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2335638
Molecular FormulaC19H19ClF3N3O5S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-25-17(16)24-5-8-31-18(27)13-1-3-15(4-2-13)32(28,29)26-6-9-30-10-7-26/h1-4,11-12H,5-10H2,(H,24,25)
InChIKeyBAPXEOYCQOUUNG-UHFFFAOYSA-N
XLogP3.04
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-{[(4-Tert-butylphenyl)methyl][3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 49784028
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
4-(N-Benzyl-N-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 46937329
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl](cyclohexylmethyl)sulfamoyl}benzoic acid
CID 49783798
4-{benzyl[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}-N-(2-hydroxyethyl)benzamide
CID 49783952
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl][(4-fluorophenyl)methyl]sulfamoyl}benzoic acid
CID 49783955
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
4-[(3,5-Dichloropyridin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 49784337

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate (CID 2335638) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate is O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BAPXEOYCQOUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-25-17(16)24-5-8-31-18(27)13-1-3-15(4-2-13)32(28,29)26-6-9-30-10-7-26/h1-4,11-12H,5-10H2,(H,24,25).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 493.89 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2335638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).