5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile

C14H18FN3O2S — CID 103441561

IUPAC5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C(CN)C1
InChIInChI=1S/C14H18FN3O2S/c1-10-4-5-18(12(6-10)9-17)21(19,20)13-2-3-14(15)11(7-13)8-16/h2-3,7,10,12H,4-6,9,17H2,1H3
InChIKeyZEEYTOHYHMKMEN-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.45
Rot. Bonds3

About 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile

5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile (PubChem CID 103441561) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
PubChem CID103441561
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C(CN)C1
InChIInChI=1S/C14H18FN3O2S/c1-10-4-5-18(12(6-10)9-17)21(19,20)13-2-3-14(15)11(7-13)8-16/h2-3,7,10,12H,4-6,9,17H2,1H3
InChIKeyZEEYTOHYHMKMEN-UHFFFAOYSA-N
XLogP1.45
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 107650207
[1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441530
[1-(2,5-difluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441489
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883161
[4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 103441467
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 98852426
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile (CID 103441561) is 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile is CC1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C(CN)C1.
What is the InChIKey of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The InChIKey is ZEEYTOHYHMKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-10-4-5-18(12(6-10)9-17)21(19,20)13-2-3-14(15)11(7-13)8-16/h2-3,7,10,12H,4-6,9,17H2,1H3.
What are the key properties of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile has a molecular weight of 311.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 103441561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).