3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide

C25H20F3N3O3S — CID 25019062

About 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide

3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide (PubChem CID 25019062) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide
• PubChem CID: 25019062
• Molecular Formula: C25H20F3N3O3S
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide
• SMILES: COc1cccc2c1C(Nc1ccc3c(NS(=O)(=O)c4cc(F)c(F)c(F)c4)cccc3n1)CC2
• InChI: InChI=1S/C25H20F3N3O3S/c1-34-22-7-2-4-14-8-10-21(24(14)22)30-23-11-9-16-19(29-23)5-3-6-20(16)31-35(32,33)15-12-17(26)25(28)18(27)13-15/h2-7,9,11-13,21,31H,8,10H2,1H3,(H,29,30)
• InChIKey: ILHFXBUFYOUXIA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide?

The IUPAC name of 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide (CID 25019062) is 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide.

What is the SMILES notation for 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide?

The canonical SMILES for 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide is COc1cccc2c1C(Nc1ccc3c(NS(=O)(=O)c4cc(F)c(F)c(F)c4)cccc3n1)CC2.

What is the InChIKey of 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide?

The InChIKey is ILHFXBUFYOUXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-34-22-7-2-4-14-8-10-21(24(14)22)30-23-11-9-16-19(29-23)5-3-6-20(16)31-35(32,33)15-12-17(26)25(28)18(27)13-15/h2-7,9,11-13,21,31H,8,10H2,1H3,(H,29,30).

What are the key properties of 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide?

3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide has a molecular weight of 499.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trifluoro-N-[2-[(7-methoxy-2,3-dihydro-1H-inden-1-yl)amino]quinolin-5-yl]benzenesulfonamide is sourced from PubChem (CID 25019062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).