N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide

C8H12ClF2N3O2S — CID 107492833

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCCl)CC(F)F)c1
InChIInChI=1S/C8H12ClF2N3O2S/c1-13-5-8(12-6-13)17(15,16)14(3-2-9)4-7(10)11/h5-7H,2-4H2,1H3
InChIKeyWZFSWIPGOMAHCD-UHFFFAOYSA-N
MW287.72 g/mol
LogP0.91
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 107492833) has the molecular formula C8H12ClF2N3O2S and a molecular weight of 287.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
PubChem CID107492833
Molecular FormulaC8H12ClF2N3O2S
Molecular Weight287.72 g/mol
Exact Mass287.03
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCCl)CC(F)F)c1
InChIInChI=1S/C8H12ClF2N3O2S/c1-13-5-8(12-6-13)17(15,16)14(3-2-9)4-7(10)11/h5-7H,2-4H2,1H3
InChIKeyWZFSWIPGOMAHCD-UHFFFAOYSA-N
XLogP0.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-4-sulfonamide
CID 2736885
1H-Imidazole-4-sulfonamide, 1-(1-methylethyl)-
CID 71757215
1,2-Dimethylimidazole-4-sulfonyl chloride
CID 2736256
1-methyl-1H-imidazole-4-sulfonyl chloride
CID 2736887
1,2-dimethyl-1H-imidazole-5-sulfonyl chloride
CID 2736258
1-methyl-1H-imidazole-5-sulfonyl chloride
CID 2736888
1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 2758563
1-methyl-1H-imidazole-5-sulfonamide
CID 18971486
N,N,1-trimethyl-1H-imidazole-4-sulfonamide
CID 47002931
1-butan-2-yl-N,N-dimethylimidazole-4-sulfonamide
CID 71969893
1-ethyl-2-methyl-1H-imidazole-5-sulfonyl chloride
CID 50987958
1-(propan-2-yl)-1H-imidazole-4-sulfonyl chloride
CID 54595262

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide (CID 107492833) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCCl)CC(F)F)c1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is WZFSWIPGOMAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3O2S/c1-13-5-8(12-6-13)17(15,16)14(3-2-9)4-7(10)11/h5-7H,2-4H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 287.72 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 107492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).