ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate

C23H32FN3O4S — CID 20938561

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H32FN3O4S/c1-5-31-23(28)21-16(2)26(4)17(3)22(21)32(29,30)25-14-18-9-11-27(12-10-18)15-19-7-6-8-20(24)13-19/h6-8,13,18,25H,5,9-12,14-15H2,1-4H3
InChIKeyJGJROKHNAWOECB-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.15
Rot. Bonds8

About ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 20938561) has the molecular formula C23H32FN3O4S and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID20938561
Molecular FormulaC23H32FN3O4S
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H32FN3O4S/c1-5-31-23(28)21-16(2)26(4)17(3)22(21)32(29,30)25-14-18-9-11-27(12-10-18)15-19-7-6-8-20(24)13-19/h6-8,13,18,25H,5,9-12,14-15H2,1-4H3
InChIKeyJGJROKHNAWOECB-UHFFFAOYSA-N
XLogP3.15
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate (CID 20938561) is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is JGJROKHNAWOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4S/c1-5-31-23(28)21-16(2)26(4)17(3)22(21)32(29,30)25-14-18-9-11-27(12-10-18)15-19-7-6-8-20(24)13-19/h6-8,13,18,25H,5,9-12,14-15H2,1-4H3.
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 20938561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).