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

C20H27N3O4S — CID 22515754

IUPACethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cn1C
InChIInChI=1S/C20H27N3O4S/c1-5-27-20(24)19-13-17(14-21(19)4)28(25,26)23-11-9-22(10-12-23)18-8-6-7-15(2)16(18)3/h6-8,13-14H,5,9-12H2,1-4H3
InChIKeyBIGHCEKGFZWQTL-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.33
Rot. Bonds5

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

ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515754) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515754
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cn1C
InChIInChI=1S/C20H27N3O4S/c1-5-27-20(24)19-13-17(14-21(19)4)28(25,26)23-11-9-22(10-12-23)18-8-6-7-15(2)16(18)3/h6-8,13-14H,5,9-12H2,1-4H3
InChIKeyBIGHCEKGFZWQTL-UHFFFAOYSA-N
XLogP2.33
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069164
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515771
ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53336816
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168468
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 91669913
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515754) is ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cn1C.
What is the InChIKey of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is BIGHCEKGFZWQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-27-20(24)19-13-17(14-21(19)4)28(25,26)23-11-9-22(10-12-23)18-8-6-7-15(2)16(18)3/h6-8,13-14H,5,9-12H2,1-4H3.
What are the key properties of ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.33, 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-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).