ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate

C11H15F3N2O4S — CID 81428822

IUPACethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H15F3N2O4S/c1-4-20-10(17)8-6(2)9(7(3)16-8)21(18,19)15-5-11(12,13)14/h15-16H,4-5H2,1-3H3
InChIKeyRUUKKYHKDDSKNS-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 81428822) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID81428822
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Nameethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H15F3N2O4S/c1-4-20-10(17)8-6(2)9(7(3)16-8)21(18,19)15-5-11(12,13)14/h15-16H,4-5H2,1-3H3
InChIKeyRUUKKYHKDDSKNS-UHFFFAOYSA-N
XLogP1.65
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 81428822) is ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(F)(F)F)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is RUUKKYHKDDSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-4-20-10(17)8-6(2)9(7(3)16-8)21(18,19)15-5-11(12,13)14/h15-16H,4-5H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81428822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).