[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C19H13ClF3N3O5S2 — CID 2346333

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H13ClF3N3O5S2/c20-14-8-12(19(21,22)23)9-24-17(14)25-15(27)10-31-18(28)11-3-5-13(6-4-11)26-33(29,30)16-2-1-7-32-16/h1-9,26H,10H2,(H,24,25,27)
InChIKeyPGNSPAIIBBGUSS-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.41
Rot. Bonds7

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2346333) has the molecular formula C19H13ClF3N3O5S2 and a molecular weight of 519.91 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2346333
Molecular FormulaC19H13ClF3N3O5S2
Molecular Weight519.91 g/mol
Exact Mass518.99
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H13ClF3N3O5S2/c20-14-8-12(19(21,22)23)9-24-17(14)25-15(27)10-31-18(28)11-3-5-13(6-4-11)26-33(29,30)16-2-1-7-32-16/h1-9,26H,10H2,(H,24,25,27)
InChIKeyPGNSPAIIBBGUSS-UHFFFAOYSA-N
XLogP4.41
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 4188468
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2385423
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 2434069

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 2346333) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is PGNSPAIIBBGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O5S2/c20-14-8-12(19(21,22)23)9-24-17(14)25-15(27)10-31-18(28)11-3-5-13(6-4-11)26-33(29,30)16-2-1-7-32-16/h1-9,26H,10H2,(H,24,25,27).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 519.91 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 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] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2346333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).