[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide

C14H18FN3O2S — CID 86770943

IUPAC[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
SMILESN#Cc1ccc(F)cc1CN1CCCC(CS(N)(=O)=O)C1
InChIInChI=1S/C14H18FN3O2S/c15-14-4-3-12(7-16)13(6-14)9-18-5-1-2-11(8-18)10-21(17,19)20/h3-4,6,11H,1-2,5,8-10H2,(H2,17,19,20)
InChIKeyGIHZSQNOHCHENY-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.20
Rot. Bonds4

About [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide

[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 86770943) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
PubChem CID86770943
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
SMILESN#Cc1ccc(F)cc1CN1CCCC(CS(N)(=O)=O)C1
InChIInChI=1S/C14H18FN3O2S/c15-14-4-3-12(7-16)13(6-14)9-18-5-1-2-11(8-18)10-21(17,19)20/h3-4,6,11H,1-2,5,8-10H2,(H2,17,19,20)
InChIKeyGIHZSQNOHCHENY-UHFFFAOYSA-N
XLogP1.20
TPSA87.19 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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 86771061
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
1-[(2-bromo-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910188
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
CID 95550185
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide (CID 86770943) is [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide is N#Cc1ccc(F)cc1CN1CCCC(CS(N)(=O)=O)C1.
What is the InChIKey of [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is GIHZSQNOHCHENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c15-14-4-3-12(7-16)13(6-14)9-18-5-1-2-11(8-18)10-21(17,19)20/h3-4,6,11H,1-2,5,8-10H2,(H2,17,19,20).
What are the key properties of [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide?
[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 311.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 86770943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).