[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate

C20H19F3N2O6S — CID 16526287

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19F3N2O6S/c21-20(22,23)31-16-7-3-14(4-8-16)19(27)30-13-18(26)24-15-5-9-17(10-6-15)32(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,24,26)
InChIKeyAHRRHHYWXRDZIG-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.17
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 16526287) has the molecular formula C20H19F3N2O6S and a molecular weight of 472.44 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
PubChem CID16526287
Molecular FormulaC20H19F3N2O6S
Molecular Weight472.44 g/mol
Exact Mass472.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19F3N2O6S/c21-20(22,23)31-16-7-3-14(4-8-16)19(27)30-13-18(26)24-15-5-9-17(10-6-15)32(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,24,26)
InChIKeyAHRRHHYWXRDZIG-UHFFFAOYSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517176
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate (CID 16526287) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is AHRRHHYWXRDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6S/c21-20(22,23)31-16-7-3-14(4-8-16)19(27)30-13-18(26)24-15-5-9-17(10-6-15)32(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,24,26).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 472.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 16526287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).