[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C17H16F3NO4S2 — CID 46517261

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H16F3NO4S2/c18-17(19,20)13-5-3-4-12(10-13)11-25-16(22)15-14(6-9-26-15)27(23,24)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11H2
InChIKeyQDYWLTSSZXLOAC-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.91
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 46517261) has the molecular formula C17H16F3NO4S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID46517261
Molecular FormulaC17H16F3NO4S2
Molecular Weight419.45 g/mol
Exact Mass419.05
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H16F3NO4S2/c18-17(19,20)13-5-3-4-12(10-13)11-25-16(22)15-14(6-9-26-15)27(23,24)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11H2
InChIKeyQDYWLTSSZXLOAC-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
(3-methoxyphenyl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
CID 55456109
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
(3-methyl-1,2-oxazol-5-yl)methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33130674
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517176
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 46517261) is [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is QDYWLTSSZXLOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S2/c18-17(19,20)13-5-3-4-12(10-13)11-25-16(22)15-14(6-9-26-15)27(23,24)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 46517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).