5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide

C8H11ClF3N3O2S — CID 79040358

IUPAC5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCC(F)(F)F)c1Cl
InChIInChI=1S/C8H11ClF3N3O2S/c1-15-5-13-7(6(15)9)18(16,17)14-4-2-3-8(10,11)12/h5,14H,2-4H2,1H3
InChIKeyZBENOJMVRBJHDT-UHFFFAOYSA-N
MW305.71 g/mol
LogP1.69
Rot. Bonds5

About 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide

5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide (PubChem CID 79040358) has the molecular formula C8H11ClF3N3O2S and a molecular weight of 305.71 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide
PubChem CID79040358
Molecular FormulaC8H11ClF3N3O2S
Molecular Weight305.71 g/mol
Exact Mass305.02
IUPAC Name5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCC(F)(F)F)c1Cl
InChIInChI=1S/C8H11ClF3N3O2S/c1-15-5-13-7(6(15)9)18(16,17)14-4-2-3-8(10,11)12/h5,14H,2-4H2,1H3
InChIKeyZBENOJMVRBJHDT-UHFFFAOYSA-N
XLogP1.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide?
The IUPAC name of 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide (CID 79040358) is 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide?
The InChIKey is ZBENOJMVRBJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O2S/c1-15-5-13-7(6(15)9)18(16,17)14-4-2-3-8(10,11)12/h5,14H,2-4H2,1H3.
What are the key properties of 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide?
5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide has a molecular weight of 305.71 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide is sourced from PubChem (CID 79040358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).