4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile

C14H17F2N3O2S — CID 51098326

IUPAC4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C14H17F2N3O2S/c1-2-22(20,21)19-5-3-11(4-6-19)18-14-12(15)7-10(9-17)8-13(14)16/h7-8,11,18H,2-6H2,1H3
InChIKeyDNKFRFAJYBYUSF-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.06
Rot. Bonds4

About 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile

4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile (PubChem CID 51098326) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
PubChem CID51098326
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C14H17F2N3O2S/c1-2-22(20,21)19-5-3-11(4-6-19)18-14-12(15)7-10(9-17)8-13(14)16/h7-8,11,18H,2-6H2,1H3
InChIKeyDNKFRFAJYBYUSF-UHFFFAOYSA-N
XLogP2.06
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile (CID 51098326) is 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile is CCS(=O)(=O)N1CCC(Nc2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile?
The InChIKey is DNKFRFAJYBYUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-2-22(20,21)19-5-3-11(4-6-19)18-14-12(15)7-10(9-17)8-13(14)16/h7-8,11,18H,2-6H2,1H3.
What are the key properties of 4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile?
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile has a molecular weight of 329.37 g/mol, XLogP of 2.06, 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]-3,5-difluorobenzonitrile is sourced from PubChem (CID 51098326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).