(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H28N2O3S2 — CID 126009287

About (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126009287) has the molecular formula C28H28N2O3S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 126009287
• Molecular Formula: C28H28N2O3S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.15
• IUPAC Name: (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(OC4CSC4)c2)N3)cc1
• InChI: InChI=1S/C28H28N2O3S2/c1-18-8-10-20(11-9-18)30-35(31,32)23-12-13-27-26(15-23)24-6-3-7-25(24)28(29-27)19-4-2-5-21(14-19)33-22-16-34-17-22/h2-6,8-15,22,24-25,28-30H,7,16-17H2,1H3/t24-,25+,28+/m0/s1
• InChIKey: WDKWDTRLOFDALN-BXTSTYNKSA-N
• XLogP: 6.12
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.12
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-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 126009287) is (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(OC4CSC4)c2)N3)cc1.

What is the InChIKey of (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is WDKWDTRLOFDALN-BXTSTYNKSA-N. The full InChI is InChI=1S/C28H28N2O3S2/c1-18-8-10-20(11-9-18)30-35(31,32)23-12-13-27-26(15-23)24-6-3-7-25(24)28(29-27)19-4-2-5-21(14-19)33-22-16-34-17-22/h2-6,8-15,22,24-25,28-30H,7,16-17H2,1H3/t24-,25+,28+/m0/s1.

What are the key properties of (3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 504.68 g/mol, XLogP of 6.12, 6 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-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126009287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).