4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C15H18N2O3S — CID 63844658

IUPAC4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-12(18)15-4-2-3-9-17(15)21(19,20)11-14-7-5-13(10-16)6-8-14/h5-8,15H,2-4,9,11H2,1H3
InChIKeySCBXOPOUVGDLQC-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.83
Rot. Bonds4

About 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63844658) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63844658
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-12(18)15-4-2-3-9-17(15)21(19,20)11-14-7-5-13(10-16)6-8-14/h5-8,15H,2-4,9,11H2,1H3
InChIKeySCBXOPOUVGDLQC-UHFFFAOYSA-N
XLogP1.83
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 63844658) is 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile is CC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is SCBXOPOUVGDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-12(18)15-4-2-3-9-17(15)21(19,20)11-14-7-5-13(10-16)6-8-14/h5-8,15H,2-4,9,11H2,1H3.
What are the key properties of 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63844658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).