2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide

C17H18N2O5S — CID 8543298

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C17H18N2O5S/c1-25(23,24)12-6-4-5-11(9-12)18-15(20)10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-6,9,13-14H,7-8,10H2,1H3,(H,18,20)/t13-,14+
InChIKeyBXGZFZDEMLZUKA-OKILXGFUSA-N
MW362.41 g/mol
LogP0.98
Rot. Bonds4

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 8543298) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID8543298
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C17H18N2O5S/c1-25(23,24)12-6-4-5-11(9-12)18-15(20)10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-6,9,13-14H,7-8,10H2,1H3,(H,18,20)/t13-,14+
InChIKeyBXGZFZDEMLZUKA-OKILXGFUSA-N
XLogP0.98
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
N-(3-methylsulfonylphenyl)-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 8988510
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 18090559
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 41324108
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 51515518

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 8543298) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is BXGZFZDEMLZUKA-OKILXGFUSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-25(23,24)12-6-4-5-11(9-12)18-15(20)10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-6,9,13-14H,7-8,10H2,1H3,(H,18,20)/t13-,14+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 362.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 8543298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).