ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H27N3O5S — CID 53059292

IUPACethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-20(24)18-14(2)19(15(3)21-18)29(25,26)23-12-10-22(11-13-23)16-6-8-17(27-4)9-7-16/h6-9,21H,5,10-13H2,1-4H3
InChIKeyMCCCSNHWCNBFSN-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53059292) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53059292
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-20(24)18-14(2)19(15(3)21-18)29(25,26)23-12-10-22(11-13-23)16-6-8-17(27-4)9-7-16/h6-9,21H,5,10-13H2,1-4H3
InChIKeyMCCCSNHWCNBFSN-UHFFFAOYSA-N
XLogP2.33
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 53005346
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 53025956
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154858542
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53059292) is ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MCCCSNHWCNBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-28-20(24)18-14(2)19(15(3)21-18)29(25,26)23-12-10-22(11-13-23)16-6-8-17(27-4)9-7-16/h6-9,21H,5,10-13H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53059292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).