ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate

C16H26N2O4S — CID 53005299

IUPACethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)N2CCCCC2)c(C)n1CC
InChIInChI=1S/C16H26N2O4S/c1-5-18-13(4)15(12(3)14(18)16(19)22-6-2)23(20,21)17-10-8-7-9-11-17/h5-11H2,1-4H3
InChIKeyNBRASODJGMAPBC-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.48
Rot. Bonds5

About ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 53005299) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID53005299
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)N2CCCCC2)c(C)n1CC
InChIInChI=1S/C16H26N2O4S/c1-5-18-13(4)15(12(3)14(18)16(19)22-6-2)23(20,21)17-10-8-7-9-11-17/h5-11H2,1-4H3
InChIKeyNBRASODJGMAPBC-UHFFFAOYSA-N
XLogP2.48
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 87692585
ethyl 4-(2,6-dimethylpiperidine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954078
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 4-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502489

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate (CID 53005299) is ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(S(=O)(=O)N2CCCCC2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is NBRASODJGMAPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-18-13(4)15(12(3)14(18)16(19)22-6-2)23(20,21)17-10-8-7-9-11-17/h5-11H2,1-4H3.
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 53005299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).