(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone

C28H38N2O3S — CID 511307

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3
InChIKeyJYDQSSJQXSQYRG-UHFFFAOYSA-N
MW482.69 g/mol
LogP4.66
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 511307) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID511307
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3
InChIKeyJYDQSSJQXSQYRG-UHFFFAOYSA-N
XLogP4.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone (CID 511307) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is JYDQSSJQXSQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 482.69 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 511307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).