4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile

C19H17F4N3O2S — CID 56554344

IUPAC4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2S/c20-15-3-6-17(7-4-15)29(27,28)26-9-1-8-25(10-11-26)16-5-2-14(13-24)18(12-16)19(21,22)23/h2-7,12H,1,8-11H2
InChIKeyOSWOCLHCOKWCEG-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.62
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56554344) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56554344
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O2S/c20-15-3-6-17(7-4-15)29(27,28)26-9-1-8-25(10-11-26)16-5-2-14(13-24)18(12-16)19(21,22)23/h2-7,12H,1,8-11H2
InChIKeyOSWOCLHCOKWCEG-UHFFFAOYSA-N
XLogP3.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 171134179
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
CID 71975014
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56554344) is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OSWOCLHCOKWCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c20-15-3-6-17(7-4-15)29(27,28)26-9-1-8-25(10-11-26)16-5-2-14(13-24)18(12-16)19(21,22)23/h2-7,12H,1,8-11H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 427.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56554344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).