4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C15H18N2O3S — CID 63845392

IUPAC4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O3S/c1-12(18)15-3-2-8-17(10-15)21(19,20)11-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-11H2,1H3
InChIKeyRKYJBDDQGDUTAY-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.69
Rot. Bonds4

About 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63845392) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63845392
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O3S/c1-12(18)15-3-2-8-17(10-15)21(19,20)11-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-11H2,1H3
InChIKeyRKYJBDDQGDUTAY-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 63845392) is 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile is CC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is RKYJBDDQGDUTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-12(18)15-3-2-8-17(10-15)21(19,20)11-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-11H2,1H3.
What are the key properties of 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63845392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).