5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide

C7H9ClF3N3O2S2 — CID 47214942

IUPAC5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCSC(F)(F)F)c1Cl
InChIInChI=1S/C7H9ClF3N3O2S2/c1-14-4-12-6(5(14)8)18(15,16)13-2-3-17-7(9,10)11/h4,13H,2-3H2,1H3
InChIKeyPRQFFGINPRGMBA-UHFFFAOYSA-N
MW323.75 g/mol
LogP1.60
Rot. Bonds5

About 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide

5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide (PubChem CID 47214942) has the molecular formula C7H9ClF3N3O2S2 and a molecular weight of 323.75 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide
PubChem CID47214942
Molecular FormulaC7H9ClF3N3O2S2
Molecular Weight323.75 g/mol
Exact Mass322.98
IUPAC Name5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCSC(F)(F)F)c1Cl
InChIInChI=1S/C7H9ClF3N3O2S2/c1-14-4-12-6(5(14)8)18(15,16)13-2-3-17-7(9,10)11/h4,13H,2-3H2,1H3
InChIKeyPRQFFGINPRGMBA-UHFFFAOYSA-N
XLogP1.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.60
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 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide?
The IUPAC name of 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide (CID 47214942) is 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCSC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide?
The InChIKey is PRQFFGINPRGMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3O2S2/c1-14-4-12-6(5(14)8)18(15,16)13-2-3-17-7(9,10)11/h4,13H,2-3H2,1H3.
What are the key properties of 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide?
5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide has a molecular weight of 323.75 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-sulfonamide is sourced from PubChem (CID 47214942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).