ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C21H18F3NO4S — CID 118129373

IUPACethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2C)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F3NO4S/c1-3-29-20(26)19-17(18-13-15(21(22,23)24)10-9-14(18)2)11-12-25(19)30(27,28)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyICFKRRZWSUVSMH-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.90
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 118129373) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID118129373
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Nameethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2C)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F3NO4S/c1-3-29-20(26)19-17(18-13-15(21(22,23)24)10-9-14(18)2)11-12-25(19)30(27,28)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyICFKRRZWSUVSMH-UHFFFAOYSA-N
XLogP4.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 118129373) is ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2C)ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is ICFKRRZWSUVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-3-29-20(26)19-17(18-13-15(21(22,23)24)10-9-14(18)2)11-12-25(19)30(27,28)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 118129373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).