ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate

C16H26N2O4S — CID 20927279

IUPACethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C)CC2)c(C)n(C)c1C
InChIInChI=1S/C16H26N2O4S/c1-6-22-16(19)14-12(3)17(5)13(4)15(14)23(20,21)18-9-7-11(2)8-10-18/h11H,6-10H2,1-5H3
InChIKeyREVDYKYZCPVZAL-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.24
Rot. Bonds4

About ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate (PubChem CID 20927279) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate
PubChem CID20927279
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nameethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C)CC2)c(C)n(C)c1C
InChIInChI=1S/C16H26N2O4S/c1-6-22-16(19)14-12(3)17(5)13(4)15(14)23(20,21)18-9-7-11(2)8-10-18/h11H,6-10H2,1-5H3
InChIKeyREVDYKYZCPVZAL-UHFFFAOYSA-N
XLogP2.24
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate (CID 20927279) is ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate?
The InChIKey is REVDYKYZCPVZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-6-22-16(19)14-12(3)17(5)13(4)15(14)23(20,21)18-9-7-11(2)8-10-18/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 20927279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).