2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione

C21H22N2O4S — CID 113082559

IUPAC2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(N3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-14-7-8-19(15(2)13-14)28(26,27)22-11-9-16(10-12-22)23-20(24)17-5-3-4-6-18(17)21(23)25/h3-8,13,16H,9-12H2,1-2H3
InChIKeyBOZTVXQBBPFKDX-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.75
Rot. Bonds3

About 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione

2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione (PubChem CID 113082559) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
PubChem CID113082559
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(N3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-14-7-8-19(15(2)13-14)28(26,27)22-11-9-16(10-12-22)23-20(24)17-5-3-4-6-18(17)21(23)25/h3-8,13,16H,9-12H2,1-2H3
InChIKeyBOZTVXQBBPFKDX-UHFFFAOYSA-N
XLogP2.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559242
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
1-(1-cyclopropylethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110708837
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590279
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione (CID 113082559) is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCC(N3C(=O)c4ccccc4C3=O)CC2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione?
The InChIKey is BOZTVXQBBPFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-7-8-19(15(2)13-14)28(26,27)22-11-9-16(10-12-22)23-20(24)17-5-3-4-6-18(17)21(23)25/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione?
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione has a molecular weight of 398.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 113082559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).