[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C18H17F3N2O6S2 — CID 46517176

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O6S2/c19-18(20,21)29-13-5-3-12(4-6-13)22-15(24)11-28-17(25)16-14(7-10-30-16)31(26,27)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11H2,(H,22,24)
InChIKeyIQBAVBMTDOEJHX-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.23
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 46517176) has the molecular formula C18H17F3N2O6S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID46517176
Molecular FormulaC18H17F3N2O6S2
Molecular Weight478.47 g/mol
Exact Mass478.05
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O6S2/c19-18(20,21)29-13-5-3-12(4-6-13)22-15(24)11-28-17(25)16-14(7-10-30-16)31(26,27)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11H2,(H,22,24)
InChIKeyIQBAVBMTDOEJHX-UHFFFAOYSA-N
XLogP3.23
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517284
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517261
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-[4-(2-amino-2-oxoethyl)phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 55614476
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 46517176) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is O=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is IQBAVBMTDOEJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6S2/c19-18(20,21)29-13-5-3-12(4-6-13)22-15(24)11-28-17(25)16-14(7-10-30-16)31(26,27)23-8-1-2-9-23/h3-7,10H,1-2,8-9,11H2,(H,22,24).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 46517176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).