1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile

C19H22N2O3S — CID 163686834

IUPAC1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCCC1CCN(C2=C(C#N)C(=O)Cc3ccc(S(C)(=O)=O)cc32)CC1
InChIInChI=1S/C19H22N2O3S/c1-3-13-6-8-21(9-7-13)19-16-11-15(25(2,23)24)5-4-14(16)10-18(22)17(19)12-20/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyJPOZILKDOMTVJJ-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.57
Rot. Bonds3

About 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile

1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile (PubChem CID 163686834) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile
PubChem CID163686834
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCCC1CCN(C2=C(C#N)C(=O)Cc3ccc(S(C)(=O)=O)cc32)CC1
InChIInChI=1S/C19H22N2O3S/c1-3-13-6-8-21(9-7-13)19-16-11-15(25(2,23)24)5-4-14(16)10-18(22)17(19)12-20/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyJPOZILKDOMTVJJ-UHFFFAOYSA-N
XLogP2.57
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile?
The IUPAC name of 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile (CID 163686834) is 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile.
What is the SMILES notation for 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile?
The canonical SMILES for 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile is CCC1CCN(C2=C(C#N)C(=O)Cc3ccc(S(C)(=O)=O)cc32)CC1.
What is the InChIKey of 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile?
The InChIKey is JPOZILKDOMTVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-13-6-8-21(9-7-13)19-16-11-15(25(2,23)24)5-4-14(16)10-18(22)17(19)12-20/h4-5,11,13H,3,6-10H2,1-2H3.
What are the key properties of 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile?
1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperidin-1-yl)-7-methylsulfonyl-3-oxo-4H-naphthalene-2-carbonitrile is sourced from PubChem (CID 163686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).