2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide

C6H8F3N3O3S — CID 82715924

IUPAC2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NOCC(F)(F)F)[nH]1
InChIInChI=1S/C6H8F3N3O3S/c1-4-10-2-5(11-4)16(13,14)12-15-3-6(7,8)9/h2,12H,3H2,1H3,(H,10,11)
InChIKeyBYEGMHKYLSWXJR-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.49
Rot. Bonds4

About 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide

2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide (PubChem CID 82715924) has the molecular formula C6H8F3N3O3S and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide
PubChem CID82715924
Molecular FormulaC6H8F3N3O3S
Molecular Weight259.21 g/mol
Exact Mass259.02
IUPAC Name2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NOCC(F)(F)F)[nH]1
InChIInChI=1S/C6H8F3N3O3S/c1-4-10-2-5(11-4)16(13,14)12-15-3-6(7,8)9/h2,12H,3H2,1H3,(H,10,11)
InChIKeyBYEGMHKYLSWXJR-UHFFFAOYSA-N
XLogP0.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide?
The IUPAC name of 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide (CID 82715924) is 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide?
The canonical SMILES for 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NOCC(F)(F)F)[nH]1.
What is the InChIKey of 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide?
The InChIKey is BYEGMHKYLSWXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O3S/c1-4-10-2-5(11-4)16(13,14)12-15-3-6(7,8)9/h2,12H,3H2,1H3,(H,10,11).
What are the key properties of 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide?
2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide has a molecular weight of 259.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,2,2-trifluoroethoxy)-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 82715924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).