(3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H28N2O4S2 — CID 126339312

About (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126339312) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 126339312
• Molecular Formula: C28H28N2O4S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.15
• IUPAC Name: (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
• InChI: InChI=1S/C28H28N2O4S2/c1-33-27-8-3-2-7-26(27)30-36(31,32)21-13-14-25-24(15-21)22-5-4-6-23(22)28(29-25)18-9-11-19(12-10-18)34-20-16-35-17-20/h2-5,7-15,20,22-23,28-30H,6,16-17H2,1H3/t22-,23+,28+/m0/s1
• InChIKey: CNOFDVKRDUYVJX-SXDGJLEOSA-N
• XLogP: 5.82
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 126339312) is (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(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-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2.

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

The InChIKey is CNOFDVKRDUYVJX-SXDGJLEOSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-33-27-8-3-2-7-26(27)30-36(31,32)21-13-14-25-24(15-21)22-5-4-6-23(22)28(29-25)18-9-11-19(12-10-18)34-20-16-35-17-20/h2-5,7-15,20,22-23,28-30H,6,16-17H2,1H3/t22-,23+,28+/m0/s1.

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

(3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 520.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126339312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).