ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate

C22H33N3O4S2 — CID 20938562

IUPACethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H33N3O4S2/c1-5-29-22(26)20-16(2)24(4)17(3)21(20)31(27,28)23-15-18-8-11-25(12-9-18)13-10-19-7-6-14-30-19/h6-7,14,18,23H,5,8-13,15H2,1-4H3
InChIKeyZBPJYYWNPUOCOE-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.11
Rot. Bonds9

About ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate (PubChem CID 20938562) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate
PubChem CID20938562
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC Nameethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H33N3O4S2/c1-5-29-22(26)20-16(2)24(4)17(3)21(20)31(27,28)23-15-18-8-11-25(12-9-18)13-10-19-7-6-14-30-19/h6-7,14,18,23H,5,8-13,15H2,1-4H3
InChIKeyZBPJYYWNPUOCOE-UHFFFAOYSA-N
XLogP3.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate (CID 20938562) is ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate?
The InChIKey is ZBPJYYWNPUOCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-5-29-22(26)20-16(2)24(4)17(3)21(20)31(27,28)23-15-18-8-11-25(12-9-18)13-10-19-7-6-14-30-19/h6-7,14,18,23H,5,8-13,15H2,1-4H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate has a molecular weight of 467.66 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20938562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).