(4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H24Cl2N2O2S — CID 110209017

About (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 110209017) has the molecular formula C26H24Cl2N2O2S and a molecular weight of 499.46 g/mol. Its IUPAC name is (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 110209017
• Molecular Formula: C26H24Cl2N2O2S
• Molecular Weight: 499.46 g/mol
• Exact Mass: 498.09
• IUPAC Name: (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2[C@H](c2ccc(Cl)c(Cl)c2)N3)c(C)c1
• InChI: InChI=1S/C26H24Cl2N2O2S/c1-15-6-10-24(16(2)12-15)30-33(31,32)18-8-11-25-21(14-18)19-4-3-5-20(19)26(29-25)17-7-9-22(27)23(28)13-17/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19?,20?,26-/m0/s1
• InChIKey: SMXTYYBUVJOOSG-SALGDXJJSA-N
• XLogP: 7.24
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 110209017) is (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2[C@H](c2ccc(Cl)c(Cl)c2)N3)c(C)c1.

What is the InChIKey of (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is SMXTYYBUVJOOSG-SALGDXJJSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S/c1-15-6-10-24(16(2)12-15)30-33(31,32)18-8-11-25-21(14-18)19-4-3-5-20(19)26(29-25)17-7-9-22(27)23(28)13-17/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19?,20?,26-/m0/s1.

What are the key properties of (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 499.46 g/mol, XLogP of 7.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 110209017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).