2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione

C20H20N2O4S — CID 71654095

IUPAC2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-14-6-4-5-13-21(14)27(25,26)16-11-9-15(10-12-16)22-19(23)17-7-2-3-8-18(17)20(22)24/h2-3,7-12,14H,4-6,13H2,1H3
InChIKeyVGFCMULUCZSZNU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione

2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione (PubChem CID 71654095) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
PubChem CID71654095
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-14-6-4-5-13-21(14)27(25,26)16-11-9-15(10-12-16)22-19(23)17-7-2-3-8-18(17)20(22)24/h2-3,7-12,14H,4-6,13H2,1H3
InChIKeyVGFCMULUCZSZNU-UHFFFAOYSA-N
XLogP3.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.05
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

2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]azetidin-2-one
CID 71653935
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 3192476
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
2-methyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine
CID 3173758
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 100804994
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione (CID 71654095) is 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione is CC1CCCCN1S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The InChIKey is VGFCMULUCZSZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-14-6-4-5-13-21(14)27(25,26)16-11-9-15(10-12-16)22-19(23)17-7-2-3-8-18(17)20(22)24/h2-3,7-12,14H,4-6,13H2,1H3.
What are the key properties of 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione has a molecular weight of 384.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 71654095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).