5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile

C14H17FN2O2S — CID 63239382

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H17FN2O2S/c1-10-5-11(2)9-17(8-10)20(18,19)13-3-4-14(15)12(6-13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3
InChIKeyDCMQRGICWAYIDB-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.36
Rot. Bonds2

About 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile (PubChem CID 63239382) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
PubChem CID63239382
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H17FN2O2S/c1-10-5-11(2)9-17(8-10)20(18,19)13-3-4-14(15)12(6-13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3
InChIKeyDCMQRGICWAYIDB-UHFFFAOYSA-N
XLogP2.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 103441561
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 98852426
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile (CID 63239382) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile is CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile?
The InChIKey is DCMQRGICWAYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-10-5-11(2)9-17(8-10)20(18,19)13-3-4-14(15)12(6-13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 63239382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).