3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide

C23H22ClN3O5S — CID 51515518

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C23H22ClN3O5S/c24-15-5-3-7-17(13-15)26-33(31,32)18-8-4-6-16(14-18)25-21(28)11-12-27-22(29)19-9-1-2-10-20(19)23(27)30/h1-8,13-14,19-20,26H,9-12H2,(H,25,28)/t19-,20-/m1/s1
InChIKeyKLXKNWUWHFSHTH-WOJBJXKFSA-N
MW487.97 g/mol
LogP3.42
Rot. Bonds7

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide (PubChem CID 51515518) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
PubChem CID51515518
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C23H22ClN3O5S/c24-15-5-3-7-17(13-15)26-33(31,32)18-8-4-6-16(14-18)25-21(28)11-12-27-22(29)19-9-1-2-10-20(19)23(27)30/h1-8,13-14,19-20,26H,9-12H2,(H,25,28)/t19-,20-/m1/s1
InChIKeyKLXKNWUWHFSHTH-WOJBJXKFSA-N
XLogP3.42
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55477994
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92676154
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 26004051
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11899160

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide (CID 51515518) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is KLXKNWUWHFSHTH-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c24-15-5-3-7-17(13-15)26-33(31,32)18-8-4-6-16(14-18)25-21(28)11-12-27-22(29)19-9-1-2-10-20(19)23(27)30/h1-8,13-14,19-20,26H,9-12H2,(H,25,28)/t19-,20-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 487.97 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 51515518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).