5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide

C20H28N2O4S — CID 98226740

IUPAC5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
SMILESCC[C@H](C)NS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C20H28N2O4S/c1-4-14(3)21-27(25,26)18-11-15(10-9-13(18)2)12-22-19(23)16-7-5-6-8-17(16)20(22)24/h9-11,14,16-17,21H,4-8,12H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyVTXSRUYIESXUDQ-XIRDDKMYSA-N
MW392.52 g/mol
LogP2.75
Rot. Bonds6

About 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide

5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 98226740) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
PubChem CID98226740
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
SMILESCC[C@H](C)NS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C20H28N2O4S/c1-4-14(3)21-27(25,26)18-11-15(10-9-13(18)2)12-22-19(23)16-7-5-6-8-17(16)20(22)24/h9-11,14,16-17,21H,4-8,12H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyVTXSRUYIESXUDQ-XIRDDKMYSA-N
XLogP2.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide with MolForge

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Related Compounds

5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
CID 129424606
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296241
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226697
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226698
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-ethylphenyl)-2-methylbenzenesulfonamide
CID 92888452
(3aR,7aR)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92867135
(3aS,7aS)-2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296120
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 98226785

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide (CID 98226740) is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide is CC[C@H](C)NS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C.
What is the InChIKey of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is VTXSRUYIESXUDQ-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-4-14(3)21-27(25,26)18-11-15(10-9-13(18)2)12-22-19(23)16-7-5-6-8-17(16)20(22)24/h9-11,14,16-17,21H,4-8,12H2,1-3H3/t14-,16-,17-/m0/s1.
What are the key properties of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide?
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 98226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).