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

C21H31N3O4S2 — CID 20938516

IUPACethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(CCc2cccs2)CC1
InChIInChI=1S/C21H31N3O4S2/c1-4-28-21(25)19-15(2)23-16(3)20(19)30(26,27)22-14-17-7-10-24(11-8-17)12-9-18-6-5-13-29-18/h5-6,13,17,22-23H,4,7-12,14H2,1-3H3
InChIKeyNEKXRTYXVWKGHO-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.10
Rot. Bonds9

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

ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938516) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938516
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Nameethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(CCc2cccs2)CC1
InChIInChI=1S/C21H31N3O4S2/c1-4-28-21(25)19-15(2)23-16(3)20(19)30(26,27)22-14-17-7-10-24(11-8-17)12-9-18-6-5-13-29-18/h5-6,13,17,22-23H,4,7-12,14H2,1-3H3
InChIKeyNEKXRTYXVWKGHO-UHFFFAOYSA-N
XLogP3.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938503
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
ethyl 1,2,5-trimethyl-4-(2-thiophen-2-ylethylsulfamoyl)pyrrole-3-carboxylate
CID 20927359
N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide
CID 118877843
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888327
ethyl 4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938423
4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935881
2-(2-methyl-1H-indol-3-yl)-2-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 49089233
ethyl 1,2,5-trimethyl-4-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfamoyl]pyrrole-3-carboxylate
CID 46365429
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2454020
2,3,5,6-tetramethyl-N-[(1-propylpiperidin-4-yl)methyl]benzenesulfonamide
CID 52858023

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938516) is ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(CCc2cccs2)CC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is NEKXRTYXVWKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-4-28-21(25)19-15(2)23-16(3)20(19)30(26,27)22-14-17-7-10-24(11-8-17)12-9-18-6-5-13-29-18/h5-6,13,17,22-23H,4,7-12,14H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).