(3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C33H32N2O4S — CID 124538499

About (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538499) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538499
• Molecular Formula: C33H32N2O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.21
• IUPAC Name: (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CC(C)Oc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(Oc5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C33H32N2O4S/c1-22(2)38-26-15-11-23(12-16-26)33-30-10-6-9-29(30)31-21-28(19-20-32(31)34-33)40(36,37)35-24-13-17-27(18-14-24)39-25-7-4-3-5-8-25/h3-9,11-22,29-30,33-35H,10H2,1-2H3/t29-,30+,33+/m0/s1
• InChIKey: VCWNYAQPGPVQEI-AARCXHMLSA-N
• XLogP: 7.89
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538499) is (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CC(C)Oc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(Oc5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1.

What is the InChIKey of (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is VCWNYAQPGPVQEI-AARCXHMLSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-22(2)38-26-15-11-23(12-16-26)33-30-10-6-9-29(30)31-21-28(19-20-32(31)34-33)40(36,37)35-24-13-17-27(18-14-24)39-25-7-4-3-5-8-25/h3-9,11-22,29-30,33-35H,10H2,1-2H3/t29-,30+,33+/m0/s1.

What are the key properties of (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 552.70 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-N-(4-phenoxyphenyl)-4-(4-propan-2-yloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).