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

C27H25BrN2O4S — CID 124538146

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

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538146) has the molecular formula C27H25BrN2O4S and a molecular weight of 553.48 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538146
• Molecular Formula: C27H25BrN2O4S
• Molecular Weight: 553.48 g/mol
• Exact Mass: 552.07
• IUPAC Name: (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-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](c2cc4c(cc2Br)OCO4)N3)cc1C
• InChI: InChI=1S/C27H25BrN2O4S/c1-15-6-7-17(10-16(15)2)30-35(31,32)18-8-9-24-21(11-18)19-4-3-5-20(19)27(29-24)22-12-25-26(13-23(22)28)34-14-33-25/h3-4,6-13,19-20,27,29-30H,5,14H2,1-2H3/t19-,20+,27-/m0/s1
• InChIKey: ALYGINLHQVTHMI-VKIDHGPPSA-N
• XLogP: 6.42
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	6.42
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)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538146) is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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](c2cc4c(cc2Br)OCO4)N3)cc1C.

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

The InChIKey is ALYGINLHQVTHMI-VKIDHGPPSA-N. The full InChI is InChI=1S/C27H25BrN2O4S/c1-15-6-7-17(10-16(15)2)30-35(31,32)18-8-9-24-21(11-18)19-4-3-5-20(19)27(29-24)22-12-25-26(13-23(22)28)34-14-33-25/h3-4,6-13,19-20,27,29-30H,5,14H2,1-2H3/t19-,20+,27-/m0/s1.

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

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 553.48 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).