ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C20H25N3O5S — CID 22515771

IUPACethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)19-13-18(14-21(19)3)29(26,27)23-11-9-22(10-12-23)17-7-5-16(6-8-17)15(2)24/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyGBFMCNDHAQLWLR-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.92
Rot. Bonds6

About ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515771) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515771
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)19-13-18(14-21(19)3)29(26,27)23-11-9-22(10-12-23)17-7-5-16(6-8-17)15(2)24/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyGBFMCNDHAQLWLR-UHFFFAOYSA-N
XLogP1.92
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515754
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930128
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102843
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
CID 93059386
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515771) is ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C.
What is the InChIKey of ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GBFMCNDHAQLWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-28-20(25)19-13-18(14-21(19)3)29(26,27)23-11-9-22(10-12-23)17-7-5-16(6-8-17)15(2)24/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).