methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate

C19H27N3O4S2 — CID 20938662

IUPACmethyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)cn1C
InChIInChI=1S/C19H27N3O4S2/c1-21-14-17(12-18(21)19(23)26-2)28(24,25)20-13-15-5-8-22(9-6-15)10-7-16-4-3-11-27-16/h3-4,11-12,14-15,20H,5-10,13H2,1-2H3
InChIKeyHNEVGQUXCFLDEA-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.11
Rot. Bonds8

About methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate

methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate (PubChem CID 20938662) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate
PubChem CID20938662
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Namemethyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)cn1C
InChIInChI=1S/C19H27N3O4S2/c1-21-14-17(12-18(21)19(23)26-2)28(24,25)20-13-15-5-8-22(9-6-15)10-7-16-4-3-11-27-16/h3-4,11-12,14-15,20H,5-10,13H2,1-2H3
InChIKeyHNEVGQUXCFLDEA-UHFFFAOYSA-N
XLogP2.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate (CID 20938662) is methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate?
The InChIKey is HNEVGQUXCFLDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-21-14-17(12-18(21)19(23)26-2)28(24,25)20-13-15-5-8-22(9-6-15)10-7-16-4-3-11-27-16/h3-4,11-12,14-15,20H,5-10,13H2,1-2H3.
What are the key properties of methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate has a molecular weight of 425.58 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 20938662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).