4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H24Cl2N2O4S — CID 17239672

About 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17239672) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17239672
• Molecular Formula: C26H24Cl2N2O4S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.08
• IUPAC Name: 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cc(Cl)cc(Cl)c2O)N3)cc1
• InChI: InChI=1S/C26H24Cl2N2O4S/c1-2-34-17-8-6-16(7-9-17)30-35(32,33)18-10-11-24-21(14-18)19-4-3-5-20(19)25(29-24)22-12-15(27)13-23(28)26(22)31/h3-4,6-14,19-20,25,29-31H,2,5H2,1H3
• InChIKey: XFQPIAUPPARBMM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17239672) is 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cc(Cl)cc(Cl)c2O)N3)cc1.

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

The InChIKey is XFQPIAUPPARBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-2-34-17-8-6-16(7-9-17)30-35(32,33)18-10-11-24-21(14-18)19-4-3-5-20(19)25(29-24)22-12-15(27)13-23(28)26(22)31/h3-4,6-14,19-20,25,29-31H,2,5H2,1H3.

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

4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 531.46 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dichloro-2-hydroxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17239672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).