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

C22H20F3NO4S — CID 90034380

IUPACethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2CC)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F3NO4S/c1-3-15-10-11-16(22(23,24)25)14-19(15)18-12-13-26(20(18)21(27)30-4-2)31(28,29)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3
InChIKeyGPGRARCBCBBBFH-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.15
Rot. Bonds6

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

ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 90034380) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID90034380
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Nameethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2CC)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F3NO4S/c1-3-15-10-11-16(22(23,24)25)14-19(15)18-12-13-26(20(18)21(27)30-4-2)31(28,29)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3
InChIKeyGPGRARCBCBBBFH-UHFFFAOYSA-N
XLogP5.15
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.15
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-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 90034380) is ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2cc(C(F)(F)F)ccc2CC)ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is GPGRARCBCBBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-3-15-10-11-16(22(23,24)25)14-19(15)18-12-13-26(20(18)21(27)30-4-2)31(28,29)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 5.15, 6 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-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 90034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).