2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

C28H31N3O3S — CID 67073461

About 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 67073461) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 67073461
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
• SMILES: Cc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccccc3C(C)(C)C)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H31N3O3S/c1-19-15-17-21(18-16-19)31-26(29-24-13-9-7-11-22(24)27(31)32)20(2)30(6)35(33,34)25-14-10-8-12-23(25)28(3,4)5/h7-18,20H,1-6H3
• InChIKey: WBIJEHCAOGLOCQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 72.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The IUPAC name of 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (CID 67073461) is 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is Cc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccccc3C(C)(C)C)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The InChIKey is WBIJEHCAOGLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19-15-17-21(18-16-19)31-26(29-24-13-9-7-11-22(24)27(31)32)20(2)30(6)35(33,34)25-14-10-8-12-23(25)28(3,4)5/h7-18,20H,1-6H3.

What are the key properties of 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 67073461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).