3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

C15H20N2O3S — CID 107392659

IUPAC3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1
InChIInChI=1S/C15H20N2O3S/c1-12-5-6-13(10-16)9-14(12)21(18,19)17-8-4-7-15(2,11-17)20-3/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyAVZFUCITEMSESM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.06
Rot. Bonds3

About 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile

3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (PubChem CID 107392659) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
PubChem CID107392659
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1
InChIInChI=1S/C15H20N2O3S/c1-12-5-6-13(10-16)9-14(12)21(18,19)17-8-4-7-15(2,11-17)20-3/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyAVZFUCITEMSESM-UHFFFAOYSA-N
XLogP2.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenol
CID 107393856
1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine
CID 107396218
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390417
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
2-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390440
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile (CID 107392659) is 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is COC1(C)CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1.
What is the InChIKey of 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
The InChIKey is AVZFUCITEMSESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-5-6-13(10-16)9-14(12)21(18,19)17-8-4-7-15(2,11-17)20-3/h5-6,9H,4,7-8,11H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile?
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 107392659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).