2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

C11H15F3N2O4S — CID 114612703

IUPAC2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCC(C)COC(=O)c1cc(S(N)(=O)=O)cn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O4S/c1-7(2)5-20-10(17)9-3-8(21(15,18)19)4-16(9)6-11(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,15,18,19)
InChIKeyPRNHORMJZSSQNS-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.51
Rot. Bonds5

About 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (PubChem CID 114612703) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
PubChem CID114612703
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCC(C)COC(=O)c1cc(S(N)(=O)=O)cn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O4S/c1-7(2)5-20-10(17)9-3-8(21(15,18)19)4-16(9)6-11(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,15,18,19)
InChIKeyPRNHORMJZSSQNS-UHFFFAOYSA-N
XLogP1.51
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (CID 114612703) is 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is CC(C)COC(=O)c1cc(S(N)(=O)=O)cn1CC(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The InChIKey is PRNHORMJZSSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-7(2)5-20-10(17)9-3-8(21(15,18)19)4-16(9)6-11(12,13)14/h3-4,7H,5-6H2,1-2H3,(H2,15,18,19).
What are the key properties of 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114612703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).