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

C15H20N2O3S — CID 102675606

IUPAC4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCOC1CN(S(=O)(=O)c2ccc(C#N)cc2C)CCC1C
InChIInChI=1S/C15H20N2O3S/c1-11-6-7-17(10-14(11)20-3)21(18,19)15-5-4-13(9-16)8-12(15)2/h4-5,8,11,14H,6-7,10H2,1-3H3
InChIKeyHSGAPXRKXRBSLC-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.91
Rot. Bonds3

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

4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile (PubChem CID 102675606) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
PubChem CID102675606
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCOC1CN(S(=O)(=O)c2ccc(C#N)cc2C)CCC1C
InChIInChI=1S/C15H20N2O3S/c1-11-6-7-17(10-14(11)20-3)21(18,19)15-5-4-13(9-16)8-12(15)2/h4-5,8,11,14H,6-7,10H2,1-3H3
InChIKeyHSGAPXRKXRBSLC-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102955115
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile (CID 102675606) is 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile is COC1CN(S(=O)(=O)c2ccc(C#N)cc2C)CCC1C.
What is the InChIKey of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The InChIKey is HSGAPXRKXRBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-6-7-17(10-14(11)20-3)21(18,19)15-5-4-13(9-16)8-12(15)2/h4-5,8,11,14H,6-7,10H2,1-3H3.
What are the key properties of 4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.91, 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)sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 102675606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).