4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile

C13H19F2N5O2S — CID 71857301

IUPAC4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N5O2S/c14-13(15)20-5-4-17-12(20)11-18-6-8-19(9-7-18)23(21,22)10-2-1-3-16/h4-5,13H,1-2,6-11H2
InChIKeyYCKIXILQSNQHOH-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.03
Rot. Bonds7

About 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile

4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile (PubChem CID 71857301) has the molecular formula C13H19F2N5O2S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile
PubChem CID71857301
Molecular FormulaC13H19F2N5O2S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N5O2S/c14-13(15)20-5-4-17-12(20)11-18-6-8-19(9-7-18)23(21,22)10-2-1-3-16/h4-5,13H,1-2,6-11H2
InChIKeyYCKIXILQSNQHOH-UHFFFAOYSA-N
XLogP1.03
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(3-cyanopropyl)-1H-imidazol-3-ium bis(trifluoromethanesulfonyl)azanide
CID 16212906
1-(N,N-dimethylaminoethyl) 2,3-dimethylimidazolium trifluoromethanesulfonate
CID 24787984
1,3-Di(n,n-dimethylaminoethyl)-2-methylimidazolium trifluoromethanesulfonate
CID 89314347
1-n-Butyl-2,3-dimethylimidazolium perfluorobutylsulfonate
CID 90119915
1-(N,N-dimethylaminoethyl)-2,3-dimethylimidazolium nonafluorobutanesulfonate
CID 129868761
1,3-di(N,N-dimethylaminoethyl)-2-methylimidazolium nonafluorobutanesulfonate
CID 129868764
Bis(trifluoromethylsulfonyl)azanide;1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]piperidine
CID 139246160
Bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanesulfonyl fluoride
CID 168350084
Bis(trifluoromethylsulfonyl)azanide;4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
CID 176426952
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 53594681
1-(1-cyanocyclopentyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylmethanesulfonamide
CID 75450388
1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(methylsulfonyl)piperazine
CID 91841379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile (CID 71857301) is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile is N#CCCCS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile?
The InChIKey is YCKIXILQSNQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O2S/c14-13(15)20-5-4-17-12(20)11-18-6-8-19(9-7-18)23(21,22)10-2-1-3-16/h4-5,13H,1-2,6-11H2.
What are the key properties of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile?
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile has a molecular weight of 347.39 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 71857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).