[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

C26H34N2O4S — CID 26699022

IUPAC[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
InChIInChI=1S/C26H34N2O4S/c1-18-16-19(2)25(20(3)17-18)33(30,31)27-14-11-22(12-15-27)26(29)28-13-5-6-24(28)21-7-9-23(32-4)10-8-21/h7-10,16-17,22,24H,5-6,11-15H2,1-4H3/t24-/m0/s1
InChIKeyPYTGHTXWMOOZTQ-DEOSSOPVSA-N
MW470.64 g/mol
LogP4.38
Rot. Bonds5

About [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 26699022) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID26699022
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
InChIInChI=1S/C26H34N2O4S/c1-18-16-19(2)25(20(3)17-18)33(30,31)27-14-11-22(12-15-27)26(29)28-13-5-6-24(28)21-7-9-23(32-4)10-8-21/h7-10,16-17,22,24H,5-6,11-15H2,1-4H3/t24-/m0/s1
InChIKeyPYTGHTXWMOOZTQ-DEOSSOPVSA-N
XLogP4.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293701
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 25499909
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 26699022) is [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1.
What is the InChIKey of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is PYTGHTXWMOOZTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-18-16-19(2)25(20(3)17-18)33(30,31)27-14-11-22(12-15-27)26(29)28-13-5-6-24(28)21-7-9-23(32-4)10-8-21/h7-10,16-17,22,24H,5-6,11-15H2,1-4H3/t24-/m0/s1.
What are the key properties of [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 470.64 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 26699022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).