2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide

C8H12F3N3O3S — CID 81340755

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3O3S/c1-6-13-7(18(12,15)16)4-14(6)2-3-17-5-8(9,10)11/h4H,2-3,5H2,1H3,(H2,12,15,16)
InChIKeyLJHJZLDVZGVIPY-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.42
Rot. Bonds5

About 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide (PubChem CID 81340755) has the molecular formula C8H12F3N3O3S and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide
PubChem CID81340755
Molecular FormulaC8H12F3N3O3S
Molecular Weight287.26 g/mol
Exact Mass287.06
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3O3S/c1-6-13-7(18(12,15)16)4-14(6)2-3-17-5-8(9,10)11/h4H,2-3,5H2,1H3,(H2,12,15,16)
InChIKeyLJHJZLDVZGVIPY-UHFFFAOYSA-N
XLogP0.42
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide (CID 81340755) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide is Cc1nc(S(N)(=O)=O)cn1CCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide?
The InChIKey is LJHJZLDVZGVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S/c1-6-13-7(18(12,15)16)4-14(6)2-3-17-5-8(9,10)11/h4H,2-3,5H2,1H3,(H2,12,15,16).
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide has a molecular weight of 287.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-sulfonamide is sourced from PubChem (CID 81340755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).