1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide

C12H18F3N3O3S — CID 51088702

IUPAC1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1cc(C(N)=O)n(C)c1
InChIInChI=1S/C12H18F3N3O3S/c1-8(2)5-18(7-12(13,14)15)22(20,21)9-4-10(11(16)19)17(3)6-9/h4,6,8H,5,7H2,1-3H3,(H2,16,19)
InChIKeyGKLJJNQMPBFMBW-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.33
Rot. Bonds6

About 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide

1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide (PubChem CID 51088702) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide
PubChem CID51088702
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1cc(C(N)=O)n(C)c1
InChIInChI=1S/C12H18F3N3O3S/c1-8(2)5-18(7-12(13,14)15)22(20,21)9-4-10(11(16)19)17(3)6-9/h4,6,8H,5,7H2,1-3H3,(H2,16,19)
InChIKeyGKLJJNQMPBFMBW-UHFFFAOYSA-N
XLogP1.33
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide (CID 51088702) is 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide is CC(C)CN(CC(F)(F)F)S(=O)(=O)c1cc(C(N)=O)n(C)c1.
What is the InChIKey of 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is GKLJJNQMPBFMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-8(2)5-18(7-12(13,14)15)22(20,21)9-4-10(11(16)19)17(3)6-9/h4,6,8H,5,7H2,1-3H3,(H2,16,19).
What are the key properties of 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide?
1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 51088702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).