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

C31H26N2O4S — CID 124538176

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

(3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538176) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538176
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C31H26N2O4S/c34-38(35,33-23-12-9-21(10-13-23)20-5-2-1-3-6-20)24-14-15-28-27(18-24)25-7-4-8-26(25)31(32-28)22-11-16-29-30(17-22)37-19-36-29/h1-7,9-18,25-26,31-33H,8,19H2/t25-,26+,31+/m0/s1
• InChIKey: KHKPOSYJDYAXMC-ADRXYBOHSA-N
• XLogP: 6.71
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.71
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-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538176) is (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2.

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

The InChIKey is KHKPOSYJDYAXMC-ADRXYBOHSA-N. The full InChI is InChI=1S/C31H26N2O4S/c34-38(35,33-23-12-9-21(10-13-23)20-5-2-1-3-6-20)24-14-15-28-27(18-24)25-7-4-8-26(25)31(32-28)22-11-16-29-30(17-22)37-19-36-29/h1-7,9-18,25-26,31-33H,8,19H2/t25-,26+,31+/m0/s1.

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

(3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 522.63 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).