4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile

C16H21N3O3S — CID 133466576

IUPAC4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H21N3O3S/c1-12(20)14-3-4-15(10-17)16(9-14)18-11-13-5-7-19(8-6-13)23(2,21)22/h3-4,9,13,18H,5-8,11H2,1-2H3
InChIKeyWDRFNCFITGGQQH-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.84
Rot. Bonds5

About 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile

4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile (PubChem CID 133466576) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
PubChem CID133466576
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H21N3O3S/c1-12(20)14-3-4-15(10-17)16(9-14)18-11-13-5-7-19(8-6-13)23(2,21)22/h3-4,9,13,18H,5-8,11H2,1-2H3
InChIKeyWDRFNCFITGGQQH-UHFFFAOYSA-N
XLogP1.84
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile (CID 133466576) is 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile?
The InChIKey is WDRFNCFITGGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(20)14-3-4-15(10-17)16(9-14)18-11-13-5-7-19(8-6-13)23(2,21)22/h3-4,9,13,18H,5-8,11H2,1-2H3.
What are the key properties of 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile?
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile has a molecular weight of 335.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133466576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).