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

C26H20F3N3O3S — CID 135501139

IUPAC6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeyZTUSXMMVBQJSJX-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.72
Rot. Bonds6

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 Name6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135501139
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Name6-[[4-(benzenesulfonyl)-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeyZTUSXMMVBQJSJX-UHFFFAOYSA-N
XLogP4.72
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).