4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

C14H18N2O3S — CID 102675663

IUPAC4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCOC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C14H18N2O3S/c1-11-7-8-16(10-14(11)19-2)20(17,18)13-5-3-12(9-15)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyOKZUWIRXIKQYLM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.60
Rot. Bonds3

About 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 102675663) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID102675663
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCOC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCC1C
InChIInChI=1S/C14H18N2O3S/c1-11-7-8-16(10-14(11)19-2)20(17,18)13-5-3-12(9-15)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyOKZUWIRXIKQYLM-UHFFFAOYSA-N
XLogP1.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
2-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 102970782
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919652
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (CID 102675663) is 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is COC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCC1C.
What is the InChIKey of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is OKZUWIRXIKQYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-7-8-16(10-14(11)19-2)20(17,18)13-5-3-12(9-15)4-6-13/h3-6,11,14H,7-8,10H2,1-2H3.
What are the key properties of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 102675663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).