ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

C21H29N3O4S — CID 53069164

IUPACethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)n1C
InChIInChI=1S/C21H29N3O4S/c1-6-28-21(25)19-14-20(17(4)22(19)5)29(26,27)24-12-10-23(11-13-24)18-9-7-8-15(2)16(18)3/h7-9,14H,6,10-13H2,1-5H3
InChIKeyYOTFQBFQKSRQNV-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069164) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069164
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)n1C
InChIInChI=1S/C21H29N3O4S/c1-6-28-21(25)19-14-20(17(4)22(19)5)29(26,27)24-12-10-23(11-13-24)18-9-7-8-15(2)16(18)3/h7-9,14H,6,10-13H2,1-5H3
InChIKeyYOTFQBFQKSRQNV-UHFFFAOYSA-N
XLogP2.64
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515754
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 91669913
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323552
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53336816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (CID 53069164) is ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)n1C.
What is the InChIKey of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is YOTFQBFQKSRQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-6-28-21(25)19-14-20(17(4)22(19)5)29(26,27)24-12-10-23(11-13-24)18-9-7-8-15(2)16(18)3/h7-9,14H,6,10-13H2,1-5H3.
What are the key properties of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).