3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile

C22H33N3O2S — CID 118308348

IUPAC3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(CCC#N)CC3)CC2)c(C)c1
InChIInChI=1S/C22H33N3O2S/c1-17-15-18(2)22(19(3)16-17)28(26,27)25-13-8-21(9-14-25)24-11-6-20(7-12-24)5-4-10-23/h15-16,20-21H,4-9,11-14H2,1-3H3
InChIKeyXZNKKMSUORITHI-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.78
Rot. Bonds5

About 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile

3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile (PubChem CID 118308348) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile
PubChem CID118308348
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(CCC#N)CC3)CC2)c(C)c1
InChIInChI=1S/C22H33N3O2S/c1-17-15-18(2)22(19(3)16-17)28(26,27)25-13-8-21(9-14-25)24-11-6-20(7-12-24)5-4-10-23/h15-16,20-21H,4-9,11-14H2,1-3H3
InChIKeyXZNKKMSUORITHI-UHFFFAOYSA-N
XLogP3.78
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(Mesitylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 91664325
4-Propan-2-yl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308350
1'-([1,1'-Biphenyl]-2-ylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308394
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 2911561
4-Methyl-1'-(4-trifluoromethyl-benzenesulfonyl)-[1,4']bipiperidinyl
CID 1433359
3-(1-(Mesitylsulfonyl)piperidin-4-yl)-6-methyl-1,3-oxazinane
CID 118308349
1-[1-(2,4,6-Trimethylphenyl)sulfonylpiperidin-4-yl]azepane
CID 118308375
4-Phenyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308393
4-Benzyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308406
3,5-Dimethyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308408
1-(Mesitylsulfonyl)-4-(1-methylpiperidin-4-yl)piperazine
CID 118308425
1'-([1,1'-Biphenyl]-4-ylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308430

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile?
The IUPAC name of 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile (CID 118308348) is 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile.
What is the SMILES notation for 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile?
The canonical SMILES for 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile is Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(CCC#N)CC3)CC2)c(C)c1.
What is the InChIKey of 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile?
The InChIKey is XZNKKMSUORITHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-17-15-18(2)22(19(3)16-17)28(26,27)25-13-8-21(9-14-25)24-11-6-20(7-12-24)5-4-10-23/h15-16,20-21H,4-9,11-14H2,1-3H3.
What are the key properties of 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile?
3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile has a molecular weight of 403.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]propanenitrile is sourced from PubChem (CID 118308348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).