4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile

C14H18FN3O2S — CID 51098325

IUPAC4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H18FN3O2S/c1-2-21(19,20)18-7-5-12(6-8-18)17-14-4-3-11(10-16)9-13(14)15/h3-4,9,12,17H,2,5-8H2,1H3
InChIKeyGIMHCKYKAZMUQA-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.92
Rot. Bonds4

About 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile

4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile (PubChem CID 51098325) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile
PubChem CID51098325
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H18FN3O2S/c1-2-21(19,20)18-7-5-12(6-8-18)17-14-4-3-11(10-16)9-13(14)15/h3-4,9,12,17H,2,5-8H2,1H3
InChIKeyGIMHCKYKAZMUQA-UHFFFAOYSA-N
XLogP1.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile (CID 51098325) is 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile is CCS(=O)(=O)N1CCC(Nc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile?
The InChIKey is GIMHCKYKAZMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-2-21(19,20)18-7-5-12(6-8-18)17-14-4-3-11(10-16)9-13(14)15/h3-4,9,12,17H,2,5-8H2,1H3.
What are the key properties of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile?
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile has a molecular weight of 311.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 51098325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).