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

C19H17ClF3N3O6S — CID 5171630

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H17ClF3N3O6S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-32-18(28)12-2-1-3-14(8-12)33(29,30)26-4-6-31-7-5-26/h1-3,8-10H,4-7,11H2,(H,24,25,27)
InChIKeyRDOKCDFJBVLZRO-UHFFFAOYSA-N
MW507.87 g/mol
LogP2.57
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 5171630) has the molecular formula C19H17ClF3N3O6S and a molecular weight of 507.87 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID5171630
Molecular FormulaC19H17ClF3N3O6S
Molecular Weight507.87 g/mol
Exact Mass507.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H17ClF3N3O6S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-32-18(28)12-2-1-3-14(8-12)33(29,30)26-4-6-31-7-5-26/h1-3,8-10H,4-7,11H2,(H,24,25,27)
InChIKeyRDOKCDFJBVLZRO-UHFFFAOYSA-N
XLogP2.57
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
3-{Benzyl[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 66600758
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
3-[4-(4-Morpholinylsulfonyl)phenyl]propanoic acid [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2096878
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2360242
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2389690
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2488237
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 3943425
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 4060527
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853275
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853299

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 5171630) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RDOKCDFJBVLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O6S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-32-18(28)12-2-1-3-14(8-12)33(29,30)26-4-6-31-7-5-26/h1-3,8-10H,4-7,11H2,(H,24,25,27).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 507.87 g/mol, XLogP of 2.57, 6 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]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5171630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).