N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide

C12H21F2N3O2S — CID 136558878

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide
SMILESCC(C)C(C)(C)CS(=O)(=O)NCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O2S/c1-9(2)12(3,4)8-20(18,19)16-7-10-15-5-6-17(10)11(13)14/h5-6,9,11,16H,7-8H2,1-4H3
InChIKeyHZXJNGBVWFZRQM-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.38
Rot. Bonds7

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide (PubChem CID 136558878) has the molecular formula C12H21F2N3O2S and a molecular weight of 309.38 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide
PubChem CID136558878
Molecular FormulaC12H21F2N3O2S
Molecular Weight309.38 g/mol
Exact Mass309.13
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide
SMILESCC(C)C(C)(C)CS(=O)(=O)NCc1nccn1C(F)F
InChIInChI=1S/C12H21F2N3O2S/c1-9(2)12(3,4)8-20(18,19)16-7-10-15-5-6-17(10)11(13)14/h5-6,9,11,16H,7-8H2,1-4H3
InChIKeyHZXJNGBVWFZRQM-UHFFFAOYSA-N
XLogP2.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(N,N-dimethylaminoethyl) 2,3-dimethylimidazolium trifluoromethanesulfonate
CID 24787984
1-n-Butyl-2,3-dimethylimidazolium perfluorobutylsulfonate
CID 90119915
1,2-Dimethyl-3-(3-methylsulfinylpropyl)imidazol-1-ium;trifluoromethanesulfonate
CID 11617239
1-(2-Methyl-n-butyl)-3-methylimidazolium trifluoromethanesulfonate
CID 129859056
1-(N,N-dimethylaminoethyl)-2,3-dimethylimidazolium nonafluorobutanesulfonate
CID 129868761
1,3-di(N,N-dimethylaminoethyl)-2-methylimidazolium nonafluorobutanesulfonate
CID 129868764
Bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanesulfonyl fluoride
CID 168350084
1-(1-cyanocyclopentyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylmethanesulfonamide
CID 75450388
N-[3-(2-propan-2-ylimidazol-1-yl)propyl]ethanesulfonamide
CID 75500248
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]cyclopropanesulfonamide
CID 125436817
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]butane-1-sulfonamide
CID 125437589
N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpropane-1-sulfonamide
CID 129611730

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide (CID 136558878) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide is CC(C)C(C)(C)CS(=O)(=O)NCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide?
The InChIKey is HZXJNGBVWFZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2S/c1-9(2)12(3,4)8-20(18,19)16-7-10-15-5-6-17(10)11(13)14/h5-6,9,11,16H,7-8H2,1-4H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide has a molecular weight of 309.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,2,3-trimethylbutane-1-sulfonamide is sourced from PubChem (CID 136558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).