(3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H21BrClN3O4S — CID 31115509

About (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 31115509) has the molecular formula C19H21BrClN3O4S and a molecular weight of 502.82 g/mol. Its IUPAC name is (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 31115509
• Molecular Formula: C19H21BrClN3O4S
• Molecular Weight: 502.82 g/mol
• Exact Mass: 501.01
• IUPAC Name: (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
• InChI: InChI=1S/C19H21BrClN3O4S/c20-13-5-6-17(16(21)11-13)29(27,28)23-9-7-22(8-10-23)12-24-18(25)14-3-1-2-4-15(14)19(24)26/h1-2,5-6,11,14-15H,3-4,7-10,12H2/t14-,15+
• InChIKey: NRFDFJPCUYREJO-GASCZTMLSA-N
• XLogP: 2.32
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.82
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 31115509) is (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.

What is the InChIKey of (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is NRFDFJPCUYREJO-GASCZTMLSA-N. The full InChI is InChI=1S/C19H21BrClN3O4S/c20-13-5-6-17(16(21)11-13)29(27,28)23-9-7-22(8-10-23)12-24-18(25)14-3-1-2-4-15(14)19(24)26/h1-2,5-6,11,14-15H,3-4,7-10,12H2/t14-,15+.

What are the key properties of (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 502.82 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-2-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 31115509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).