ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C24H33N3O5S — CID 71902980

IUPACethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1C
InChIInChI=1S/C24H33N3O5S/c1-7-32-24(29)21-18(5)22(25-19(21)6)20(28)14-26-8-10-27(11-9-26)33(30,31)23-16(3)12-15(2)13-17(23)4/h12-13,25H,7-11,14H2,1-6H3
InChIKeyFSXAASHLBIHILU-UHFFFAOYSA-N
MW475.61 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 71902980) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID71902980
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nameethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1C
InChIInChI=1S/C24H33N3O5S/c1-7-32-24(29)21-18(5)22(25-19(21)6)20(28)14-26-8-10-27(11-9-26)33(30,31)23-16(3)12-15(2)13-17(23)4/h12-13,25H,7-11,14H2,1-6H3
InChIKeyFSXAASHLBIHILU-UHFFFAOYSA-N
XLogP2.92
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840
ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526600
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
ethyl 2,4-dimethyl-5-[2-[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 56526521
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
1-(2-methylsulfonylethyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 95753283
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8553724
ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43065686
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 71902980) is ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FSXAASHLBIHILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-7-32-24(29)21-18(5)22(25-19(21)6)20(28)14-26-8-10-27(11-9-26)33(30,31)23-16(3)12-15(2)13-17(23)4/h12-13,25H,7-11,14H2,1-6H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71902980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).