4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

C19H16F3N6O4S+ — CID 87778100

IUPAC4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)[N+]42C3)c1
InChIInChI=1S/C19H16F3N6O4S/c1-25-7-15(24-9-25)33(31,32)16-8-26-6-14-17(29)27(18(30)28(14,16)10-26)12-3-2-11(5-23)13(4-12)19(20,21)22/h2-4,7,9,14,16H,6,8,10H2,1H3/q+1
InChIKeyISEYKSQWACTSDV-UHFFFAOYSA-N
MW481.44 g/mol
LogP1.05
Rot. Bonds3

About 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87778100) has the molecular formula C19H16F3N6O4S+ and a molecular weight of 481.44 g/mol. Its IUPAC name is 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87778100
Molecular FormulaC19H16F3N6O4S+
Molecular Weight481.44 g/mol
Exact Mass481.09
IUPAC Name4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)[N+]42C3)c1
InChIInChI=1S/C19H16F3N6O4S/c1-25-7-15(24-9-25)33(31,32)16-8-26-6-14-17(29)27(18(30)28(14,16)10-26)12-3-2-11(5-23)13(4-12)19(20,21)22/h2-4,7,9,14,16H,6,8,10H2,1H3/q+1
InChIKeyISEYKSQWACTSDV-UHFFFAOYSA-N
XLogP1.05
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562972
4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
CID 87779757
4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 87778835
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 67504623
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
4-[(1S,6R,7R)-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23598962
4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 148910452

Frequently Asked Questions

What is the IUPAC name of 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 87778100) is 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is Cn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)[N+]42C3)c1.
What is the InChIKey of 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ISEYKSQWACTSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N6O4S/c1-25-7-15(24-9-25)33(31,32)16-8-26-6-14-17(29)27(18(30)28(14,16)10-26)12-3-2-11(5-23)13(4-12)19(20,21)22/h2-4,7,9,14,16H,6,8,10H2,1H3/q+1.
What are the key properties of 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 481.44 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87778100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).