1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide

C6H8F3N3O3S — CID 82714694

IUPAC1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C6H8F3N3O3S/c1-12-2-5(10-4-12)16(13,14)11-15-3-6(7,8)9/h2,4,11H,3H2,1H3
InChIKeyHJWOBSSWWXMWSH-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.19
Rot. Bonds4

About 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide

1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide (PubChem CID 82714694) has the molecular formula C6H8F3N3O3S and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
PubChem CID82714694
Molecular FormulaC6H8F3N3O3S
Molecular Weight259.21 g/mol
Exact Mass259.02
IUPAC Name1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C6H8F3N3O3S/c1-12-2-5(10-4-12)16(13,14)11-15-3-6(7,8)9/h2,4,11H,3H2,1H3
InChIKeyHJWOBSSWWXMWSH-UHFFFAOYSA-N
XLogP0.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide (CID 82714694) is 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NOCC(F)(F)F)c1.
What is the InChIKey of 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The InChIKey is HJWOBSSWWXMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O3S/c1-12-2-5(10-4-12)16(13,14)11-15-3-6(7,8)9/h2,4,11H,3H2,1H3.
What are the key properties of 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide has a molecular weight of 259.21 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide is sourced from PubChem (CID 82714694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).