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

C29H30N2O5S2 — CID 126004002

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

(3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126004002) has the molecular formula C29H30N2O5S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 126004002
• Molecular Formula: C29H30N2O5S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.16
• IUPAC Name: (3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OC4CSC4)cc2)N3)c1
• InChI: InChI=1S/C29H30N2O5S2/c1-34-20-10-13-28(35-2)27(14-20)31-38(32,33)22-11-12-26-25(15-22)23-4-3-5-24(23)29(30-26)18-6-8-19(9-7-18)36-21-16-37-17-21/h3-4,6-15,21,23-24,29-31H,5,16-17H2,1-2H3/t23-,24+,29+/m0/s1
• InChIKey: OCGXYDDUELYSPR-CTVOUCONSA-N
• XLogP: 5.83
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 126004002) is (3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OC4CSC4)cc2)N3)c1.

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

The InChIKey is OCGXYDDUELYSPR-CTVOUCONSA-N. The full InChI is InChI=1S/C29H30N2O5S2/c1-34-20-10-13-28(35-2)27(14-20)31-38(32,33)22-11-12-26-25(15-22)23-4-3-5-24(23)29(30-26)18-6-8-19(9-7-18)36-21-16-37-17-21/h3-4,6-15,21,23-24,29-31H,5,16-17H2,1-2H3/t23-,24+,29+/m0/s1.

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

(3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 550.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126004002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).