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

C9H14ClF2N3O2S — CID 107492874

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)N(CCCl)CC(F)F)cn1C
InChIInChI=1S/C9H14ClF2N3O2S/c1-7-13-9(6-14(7)2)18(16,17)15(4-3-10)5-8(11)12/h6,8H,3-5H2,1-2H3
InChIKeyYSMFABHFDNHIJV-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.22
Rot. Bonds6

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

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 107492874) has the molecular formula C9H14ClF2N3O2S and a molecular weight of 301.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide
PubChem CID107492874
Molecular FormulaC9H14ClF2N3O2S
Molecular Weight301.75 g/mol
Exact Mass301.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)N(CCCl)CC(F)F)cn1C
InChIInChI=1S/C9H14ClF2N3O2S/c1-7-13-9(6-14(7)2)18(16,17)15(4-3-10)5-8(11)12/h6,8H,3-5H2,1-2H3
InChIKeyYSMFABHFDNHIJV-UHFFFAOYSA-N
XLogP1.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.22
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

1,2-Dimethylimidazole-4-sulfonyl chloride
CID 2736256
1,2-dimethyl-1H-imidazole-5-sulfonyl chloride
CID 2736258
1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 2758563
N,N,1-trimethyl-1H-imidazole-4-sulfonamide
CID 47002931
1-ethyl-2-methyl-1H-imidazole-5-sulfonyl chloride
CID 50987958
1-(2,2,2-trifluoroethyl)-1H-imidazole-4-sulfonyl chloride
CID 64145707
1-(2,2,2-trifluoroethyl)-1H-imidazole-4-sulfonamide
CID 81339886
1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
CID 71851193
1-(2,2-Difluoroethyl)imidazole-4-sulfonyl chloride
CID 64144281
2-Methyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)imidazole-4-sulfinate
CID 163668075
1-Ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid
CID 172814025
N,N,1,2-tetramethyl-1H-imidazole-4-sulfonamide
CID 24229809

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide (CID 107492874) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)N(CCCl)CC(F)F)cn1C.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is YSMFABHFDNHIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2N3O2S/c1-7-13-9(6-14(7)2)18(16,17)15(4-3-10)5-8(11)12/h6,8H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 301.75 g/mol, XLogP of 1.22, 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)-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 107492874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).