3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide

C19H25N3O5S — CID 9107009

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C19H25N3O5S/c1-12-7-8-13(11-16(12)28(26,27)20-2)21-17(23)9-10-22-18(24)14-5-3-4-6-15(14)19(22)25/h7-8,11,14-15,20H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyBCLBGZHPKWJGDQ-GJZGRUSLSA-N
MW407.49 g/mol
LogP1.41
Rot. Bonds6

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide (PubChem CID 9107009) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
PubChem CID9107009
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C19H25N3O5S/c1-12-7-8-13(11-16(12)28(26,27)20-2)21-17(23)9-10-22-18(24)14-5-3-4-6-15(14)19(22)25/h7-8,11,14-15,20H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyBCLBGZHPKWJGDQ-GJZGRUSLSA-N
XLogP1.41
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2583117
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 55711571
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 98307099
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359
3-amino-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119270679
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55477994
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
N-[4-methyl-3-(methylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 78788592

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide (CID 9107009) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide is CNS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide?
The InChIKey is BCLBGZHPKWJGDQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12-7-8-13(11-16(12)28(26,27)20-2)21-17(23)9-10-22-18(24)14-5-3-4-6-15(14)19(22)25/h7-8,11,14-15,20H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide has a molecular weight of 407.49 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 9107009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).