(3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione

C30H25NO4S — CID 134951671

About (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione

(3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione (PubChem CID 134951671) has the molecular formula C30H25NO4S and a molecular weight of 495.60 g/mol. Its IUPAC name is (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione
• PubChem CID: 134951671
• Molecular Formula: C30H25NO4S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.15
• IUPAC Name: (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(S(=O)(=O)N2C=C3CC4(C[C@H]3C=C[C@H]2c2ccccc2)C(=O)c2ccccc2C4=O)cc1
• InChI: InChI=1S/C30H25NO4S/c1-20-11-14-24(15-12-20)36(34,35)31-19-23-18-30(28(32)25-9-5-6-10-26(25)29(30)33)17-22(23)13-16-27(31)21-7-3-2-4-8-21/h2-16,19,22,27H,17-18H2,1H3/t22-,27+/m1/s1
• InChIKey: LOMNFKHGOZZHHQ-AMGIVPHBSA-N
• XLogP: 5.66
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione?

The IUPAC name of (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione (CID 134951671) is (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione.

What is the SMILES notation for (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione?

The canonical SMILES for (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione is Cc1ccc(S(=O)(=O)N2C=C3CC4(C[C@H]3C=C[C@H]2c2ccccc2)C(=O)c2ccccc2C4=O)cc1.

What is the InChIKey of (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione?

The InChIKey is LOMNFKHGOZZHHQ-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H25NO4S/c1-20-11-14-24(15-12-20)36(34,35)31-19-23-18-30(28(32)25-9-5-6-10-26(25)29(30)33)17-22(23)13-16-27(31)21-7-3-2-4-8-21/h2-16,19,22,27H,17-18H2,1H3/t22-,27+/m1/s1.

What are the key properties of (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione?

(3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione has a molecular weight of 495.60 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5aS)-2-(4-methylphenyl)sulfonyl-3-phenylspiro[3,5a,6,8-tetrahydrocyclopenta[c]azepine-7,2'-indene]-1',3'-dione is sourced from PubChem (CID 134951671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).