4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H28N2O3S — CID 17240026

About 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240026) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17240026
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: C=CCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(OCc3ccccc3)cc1)N2
• InChI: InChI=1S/C28H28N2O3S/c1-2-17-29-34(31,32)23-15-16-27-26(18-23)24-9-6-10-25(24)28(30-27)21-11-13-22(14-12-21)33-19-20-7-4-3-5-8-20/h2-9,11-16,18,24-25,28-30H,1,10,17,19H2
• InChIKey: GRLPDGHJSWKQSU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240026) is 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is C=CCNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(OCc3ccccc3)cc1)N2.

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

The InChIKey is GRLPDGHJSWKQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-2-17-29-34(31,32)23-15-16-27-26(18-23)24-9-6-10-25(24)28(30-27)21-11-13-22(14-12-21)33-19-20-7-4-3-5-8-20/h2-9,11-16,18,24-25,28-30H,1,10,17,19H2.

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

4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 472.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylmethoxyphenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).