1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide

C9H12F3N3O3S — CID 139453266

IUPAC1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cn(C)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3S/c1-5(2)19(17,18)14-7(16)6-4-15(3)8(13-6)9(10,11)12/h4-5H,1-3H3,(H,14,16)
InChIKeyYHTLFWHQLWJTNL-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.91
Rot. Bonds3

About 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide

1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide (PubChem CID 139453266) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide
PubChem CID139453266
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cn(C)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3S/c1-5(2)19(17,18)14-7(16)6-4-15(3)8(13-6)9(10,11)12/h4-5H,1-3H3,(H,14,16)
InChIKeyYHTLFWHQLWJTNL-UHFFFAOYSA-N
XLogP0.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide?
The IUPAC name of 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide (CID 139453266) is 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide is CC(C)S(=O)(=O)NC(=O)c1cn(C)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide?
The InChIKey is YHTLFWHQLWJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-5(2)19(17,18)14-7(16)6-4-15(3)8(13-6)9(10,11)12/h4-5H,1-3H3,(H,14,16).
What are the key properties of 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide?
1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide has a molecular weight of 299.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide is sourced from PubChem (CID 139453266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).