[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C17H17F3N2O5S — CID 46535434

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)14-4-2-1-3-12(14)11-27-16(23)15-9-13(10-21-15)28(24,25)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8,11H2
InChIKeyQIYNMTYZTPEDFR-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.41
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 46535434) has the molecular formula C17H17F3N2O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID46535434
Molecular FormulaC17H17F3N2O5S
Molecular Weight418.39 g/mol
Exact Mass418.08
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)14-4-2-1-3-12(14)11-27-16(23)15-9-13(10-21-15)28(24,25)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8,11H2
InChIKeyQIYNMTYZTPEDFR-UHFFFAOYSA-N
XLogP2.41
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56528465
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34298858
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
4-morpholin-4-ylsulfonyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 55694656
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557686
4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
CID 55514549
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557563
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55427544
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6495060

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 46535434) is [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(OCc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is QIYNMTYZTPEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5S/c18-17(19,20)14-4-2-1-3-12(14)11-27-16(23)15-9-13(10-21-15)28(24,25)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8,11H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 418.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46535434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).