1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine

C15H23NO2S — CID 56929610

IUPAC1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/i1D3,3D2,9D2
InChIKeyYGKUEOZJFIXDGI-MADFRBAASA-N
MW288.46 g/mol
LogP2.68
Rot. Bonds5

About 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine

1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine (PubChem CID 56929610) has the molecular formula C15H23NO2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine
PubChem CID56929610
Molecular FormulaC15H23NO2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/i1D3,3D2,9D2
InChIKeyYGKUEOZJFIXDGI-MADFRBAASA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine (CID 56929610) is 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCC(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine?
The InChIKey is YGKUEOZJFIXDGI-MADFRBAASA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/i1D3,3D2,9D2.
What are the key properties of 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine?
1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine has a molecular weight of 288.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-4-(3-methylsulfonylphenyl)piperidine is sourced from PubChem (CID 56929610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).