6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one

C26H20F3N3O3S — CID 135501139

About 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one

6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135501139) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
• PubChem CID: 135501139
• Molecular Formula: C26H20F3N3O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.12
• IUPAC Name: 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
• InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?

The IUPAC name of 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one (CID 135501139) is 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one.

What is the SMILES notation for 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?

The canonical SMILES for 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1.

What is the InChIKey of 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?

The InChIKey is ZTUSXMMVBQJSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33).

What are the key properties of 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?

6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 511.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135501139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).