ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

C24H30FN3O5S — CID 41499226

IUPACethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)n(CC)c1C
InChIInChI=1S/C24H30FN3O5S/c1-5-28-17(3)19(23(18(28)4)24(30)33-6-2)11-12-22(29)26-13-15-27(16-14-26)34(31,32)21-10-8-7-9-20(21)25/h7-12H,5-6,13-16H2,1-4H3/b12-11+
InChIKeyFKGFAZOHIQKGHV-VAWYXSNFSA-N
MW491.59 g/mol
LogP2.99
Rot. Bonds7

About ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 41499226) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID41499226
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Nameethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)n(CC)c1C
InChIInChI=1S/C24H30FN3O5S/c1-5-28-17(3)19(23(18(28)4)24(30)33-6-2)11-12-22(29)26-13-15-27(16-14-26)34(31,32)21-10-8-7-9-20(21)25/h7-12H,5-6,13-16H2,1-4H3/b12-11+
InChIKeyFKGFAZOHIQKGHV-VAWYXSNFSA-N
XLogP2.99
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 56537888
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 24559695
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 9290494
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093
ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 75402536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (CID 41499226) is ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is FKGFAZOHIQKGHV-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-5-28-17(3)19(23(18(28)4)24(30)33-6-2)11-12-22(29)26-13-15-27(16-14-26)34(31,32)21-10-8-7-9-20(21)25/h7-12H,5-6,13-16H2,1-4H3/b12-11+.
What are the key properties of ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 41499226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).