3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile

C14H19N3O2S — CID 115304710

IUPAC3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1(C)CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C14H19N3O2S/c1-14(16-2)6-8-17(9-7-14)20(18,19)13-5-3-4-12(10-13)11-15/h3-5,10,16H,6-9H2,1-2H3
InChIKeyFMXITFJJKQHPBJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.32
Rot. Bonds3

About 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile

3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 115304710) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID115304710
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1(C)CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C14H19N3O2S/c1-14(16-2)6-8-17(9-7-14)20(18,19)13-5-3-4-12(10-13)11-15/h3-5,10,16H,6-9H2,1-2H3
InChIKeyFMXITFJJKQHPBJ-UHFFFAOYSA-N
XLogP1.32
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304834
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
CID 135087212
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (CID 115304710) is 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is CNC1(C)CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FMXITFJJKQHPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(16-2)6-8-17(9-7-14)20(18,19)13-5-3-4-12(10-13)11-15/h3-5,10,16H,6-9H2,1-2H3.
What are the key properties of 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 115304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).