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

C18H25N3O4S2 — CID 20938615

IUPACmethyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c[nH]1
InChIInChI=1S/C18H25N3O4S2/c1-25-18(22)17-11-16(13-19-17)27(23,24)20-12-14-4-7-21(8-5-14)9-6-15-3-2-10-26-15/h2-3,10-11,13-14,19-20H,4-9,12H2,1H3
InChIKeyBZKLQYSZLPZPKR-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.10
Rot. Bonds8

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

methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938615) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938615
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Namemethyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c[nH]1
InChIInChI=1S/C18H25N3O4S2/c1-25-18(22)17-11-16(13-19-17)27(23,24)20-12-14-4-7-21(8-5-14)9-6-15-3-2-10-26-15/h2-3,10-11,13-14,19-20H,4-9,12H2,1H3
InChIKeyBZKLQYSZLPZPKR-UHFFFAOYSA-N
XLogP2.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938615) is methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c[nH]1.
What is the InChIKey of methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BZKLQYSZLPZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-25-18(22)17-11-16(13-19-17)27(23,24)20-12-14-4-7-21(8-5-14)9-6-15-3-2-10-26-15/h2-3,10-11,13-14,19-20H,4-9,12H2,1H3.
What are the key properties of methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).