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

C21H29FN4O4S — CID 20923416

IUPACethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H29FN4O4S/c1-4-30-21(27)19-15(2)24-16(3)20(19)31(28,29)23-9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)22/h5-8,23-24H,4,9-14H2,1-3H3
InChIKeyKKQDJVXQLSYNRQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.05
Rot. Bonds8

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

ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20923416) has the molecular formula C21H29FN4O4S and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20923416
Molecular FormulaC21H29FN4O4S
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Nameethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H29FN4O4S/c1-4-30-21(27)19-15(2)24-16(3)20(19)31(28,29)23-9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)22/h5-8,23-24H,4,9-14H2,1-3H3
InChIKeyKKQDJVXQLSYNRQ-UHFFFAOYSA-N
XLogP2.05
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
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]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20923416) is ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KKQDJVXQLSYNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4S/c1-4-30-21(27)19-15(2)24-16(3)20(19)31(28,29)23-9-10-25-11-13-26(14-12-25)18-8-6-5-7-17(18)22/h5-8,23-24H,4,9-14H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 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]ethylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).