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

C26H25BrN2O4S — CID 124538630

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

(3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538630) has the molecular formula C26H25BrN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538630
• Molecular Formula: C26H25BrN2O4S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 540.07
• IUPAC Name: (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Br)N3)cc1OC
• InChI: InChI=1S/C26H25BrN2O4S/c1-32-24-13-10-16(14-25(24)33-2)29-34(30,31)17-11-12-23-21(15-17)18-7-5-8-19(18)26(28-23)20-6-3-4-9-22(20)27/h3-7,9-15,18-19,26,28-29H,8H2,1-2H3/t18-,19+,26-/m0/s1
• InChIKey: CJKZNTQQBFVEND-ANSQWYIGSA-N
• XLogP: 6.09
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	6.09
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-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538630) is (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Br)N3)cc1OC.

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

The InChIKey is CJKZNTQQBFVEND-ANSQWYIGSA-N. The full InChI is InChI=1S/C26H25BrN2O4S/c1-32-24-13-10-16(14-25(24)33-2)29-34(30,31)17-11-12-23-21(15-17)18-7-5-8-19(18)26(28-23)20-6-3-4-9-22(20)27/h3-7,9-15,18-19,26,28-29H,8H2,1-2H3/t18-,19+,26-/m0/s1.

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

(3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 541.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).