(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H25BrN2O5S — CID 124538458

About (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538458) has the molecular formula C27H25BrN2O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538458
• Molecular Formula: C27H25BrN2O5S
• Molecular Weight: 569.48 g/mol
• Exact Mass: 568.07
• IUPAC Name: (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc4c(cc2Br)OCO4)N3)cc1
• InChI: InChI=1S/C27H25BrN2O5S/c1-2-33-17-8-6-16(7-9-17)30-36(31,32)18-10-11-24-21(12-18)19-4-3-5-20(19)27(29-24)22-13-25-26(14-23(22)28)35-15-34-25/h3-4,6-14,19-20,27,29-30H,2,5,15H2,1H3/t19-,20+,27-/m0/s1
• InChIKey: LFTBSJRAKUHVEV-VKIDHGPPSA-N
• XLogP: 6.20
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	6.20
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)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538458) is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc4c(cc2Br)OCO4)N3)cc1.

What is the InChIKey of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is LFTBSJRAKUHVEV-VKIDHGPPSA-N. The full InChI is InChI=1S/C27H25BrN2O5S/c1-2-33-17-8-6-16(7-9-17)30-36(31,32)18-10-11-24-21(12-18)19-4-3-5-20(19)27(29-24)22-13-25-26(14-23(22)28)35-15-34-25/h3-4,6-14,19-20,27,29-30H,2,5,15H2,1H3/t19-,20+,27-/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 569.48 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).