[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate

C20H19F3N2O5S — CID 6601288

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)13-4-3-5-14(10-13)24-17-7-2-1-6-16(17)19(27)30-11-18(26)25-15-8-9-31(28,29)12-15/h1-7,10,15,24H,8-9,11-12H2,(H,25,26)/t15-/m0/s1
InChIKeyRMGHIUJYZUPVOQ-HNNXBMFYSA-N
MW456.44 g/mol
LogP2.91
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 6601288) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID6601288
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)13-4-3-5-14(10-13)24-17-7-2-1-6-16(17)19(27)30-11-18(26)25-15-8-9-31(28,29)12-15/h1-7,10,15,24H,8-9,11-12H2,(H,25,26)/t15-/m0/s1
InChIKeyRMGHIUJYZUPVOQ-HNNXBMFYSA-N
XLogP2.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 39310298
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 18204731
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 6601288) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate is O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is RMGHIUJYZUPVOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)13-4-3-5-14(10-13)24-17-7-2-1-6-16(17)19(27)30-11-18(26)25-15-8-9-31(28,29)12-15/h1-7,10,15,24H,8-9,11-12H2,(H,25,26)/t15-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 456.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 6601288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).