4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile

C14H19N3O2S — CID 114960916

IUPAC4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1CN
InChIInChI=1S/C14H19N3O2S/c1-11-6-7-17(10-13(11)9-16)20(18,19)14-4-2-12(8-15)3-5-14/h2-5,11,13H,6-7,9-10,16H2,1H3
InChIKeyKTHNPSFUUJUIIE-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.16
Rot. Bonds3

About 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile

4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 114960916) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID114960916
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1CN
InChIInChI=1S/C14H19N3O2S/c1-11-6-7-17(10-13(11)9-16)20(18,19)14-4-2-12(8-15)3-5-14/h2-5,11,13H,6-7,9-10,16H2,1H3
InChIKeyKTHNPSFUUJUIIE-UHFFFAOYSA-N
XLogP1.16
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile (CID 114960916) is 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile is CC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1CN.
What is the InChIKey of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is KTHNPSFUUJUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-6-7-17(10-13(11)9-16)20(18,19)14-4-2-12(8-15)3-5-14/h2-5,11,13H,6-7,9-10,16H2,1H3.
What are the key properties of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile?
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 114960916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).