[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone

C24H30N2O3S — CID 41293895

IUPAC[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O3S/c1-18-10-11-23(19(2)17-18)30(28,29)25-15-12-21(13-16-25)24(27)26-14-6-9-22(26)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22H,6,9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyLAEQXTZNBVVVOU-QFIPXVFZSA-N
MW426.58 g/mol
LogP4.07
Rot. Bonds4

About [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 41293895) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
PubChem CID41293895
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O3S/c1-18-10-11-23(19(2)17-18)30(28,29)25-15-12-21(13-16-25)24(27)26-14-6-9-22(26)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22H,6,9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyLAEQXTZNBVVVOU-QFIPXVFZSA-N
XLogP4.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649577
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293701
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699022
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
1-methyl-4-[4-(2-phenylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24658235
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone (CID 41293895) is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is LAEQXTZNBVVVOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-18-10-11-23(19(2)17-18)30(28,29)25-15-12-21(13-16-25)24(27)26-14-6-9-22(26)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22H,6,9,12-16H2,1-2H3/t22-/m0/s1.
What are the key properties of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone?
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 426.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 41293895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).