ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H29FN4O5S — CID 20938386

IUPACethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H29FN4O5S/c1-5-32-22(29)20-15(2)24-16(3)21(20)33(30,31)25(4)14-19(28)27-12-10-26(11-13-27)18-9-7-6-8-17(18)23/h6-9,24H,5,10-14H2,1-4H3
InChIKeyZTBVYUSLZLKSEQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.92
Rot. Bonds7

About ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938386) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938386
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Nameethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H29FN4O5S/c1-5-32-22(29)20-15(2)24-16(3)21(20)33(30,31)25(4)14-19(28)27-12-10-26(11-13-27)18-9-7-6-8-17(18)23/h6-9,24H,5,10-14H2,1-4H3
InChIKeyZTBVYUSLZLKSEQ-UHFFFAOYSA-N
XLogP1.92
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938386) is ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZTBVYUSLZLKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-5-32-22(29)20-15(2)24-16(3)21(20)33(30,31)25(4)14-19(28)27-12-10-26(11-13-27)18-9-7-6-8-17(18)23/h6-9,24H,5,10-14H2,1-4H3.
What are the key properties of ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).