3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide

C17H20N2O4S — CID 47004137

IUPAC3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C17H20N2O4S/c1-18(2)24(22,23)13-7-5-6-12(10-13)11-19-16(20)14-8-3-4-9-15(14)17(19)21/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyGJOVOJZCQJFPIG-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.39
Rot. Bonds4

About 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide

3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 47004137) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID47004137
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C17H20N2O4S/c1-18(2)24(22,23)13-7-5-6-12(10-13)11-19-16(20)14-8-3-4-9-15(14)17(19)21/h3-7,10,14-15H,8-9,11H2,1-2H3
InChIKeyGJOVOJZCQJFPIG-UHFFFAOYSA-N
XLogP1.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513192
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 29430254
3-[(3-ethyl-2-oxo-1-pyridinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 136572202
3-[(3,5-dimethylpiperazin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119923881
3-[(4-cyclopropyl-2-oxopyrimidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 136572192
3-[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 4794115
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide (CID 47004137) is 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GJOVOJZCQJFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-18(2)24(22,23)13-7-5-6-12(10-13)11-19-16(20)14-8-3-4-9-15(14)17(19)21/h3-7,10,14-15H,8-9,11H2,1-2H3.
What are the key properties of 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide?
3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 47004137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).