2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione

C23H26N2O4S — CID 168518036

IUPAC2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O4S/c1-16(2)30(28,29)21-12-11-17(24-13-7-3-4-8-14-24)15-20(21)25-22(26)18-9-5-6-10-19(18)23(25)27/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3
InChIKeyZZFFWNIMOVCKFX-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.05
Rot. Bonds4

About 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione

2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione (PubChem CID 168518036) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
PubChem CID168518036
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O4S/c1-16(2)30(28,29)21-12-11-17(24-13-7-3-4-8-14-24)15-20(21)25-22(26)18-9-5-6-10-19(18)23(25)27/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3
InChIKeyZZFFWNIMOVCKFX-UHFFFAOYSA-N
XLogP4.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonyl-5-morpholin-4-ylphenyl)isoindole-1,3-dione
CID 168517930
2-(2-methoxy-4-piperidin-1-ylphenyl)isoindole-1,3-dione
CID 168516530
2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539671
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
CID 168517806
5-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)furan-2-carbaldehyde
CID 169334804
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
CID 169368298
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746
N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
CID 168522277
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
2-(5-chloro-2-pyrrolidin-1-ylphenyl)isoindole-1,3-dione
CID 168517760

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione (CID 168518036) is 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione?
The InChIKey is ZZFFWNIMOVCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16(2)30(28,29)21-12-11-17(24-13-7-3-4-8-14-24)15-20(21)25-22(26)18-9-5-6-10-19(18)23(25)27/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione?
2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione has a molecular weight of 426.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).