4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

C31H36N4O4S — CID 91237736

About 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 91237736) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 91237736
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-22(33-40(37,38)26-15-9-23(10-16-26)21-31(2,3)4)29-32-28-8-6-5-7-27(28)30(36)35(29)25-13-11-24(12-14-25)34-17-19-39-20-18-34/h5-16,22,33H,17-21H2,1-4H3
• InChIKey: CFFCZILYXSXUJG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (CID 91237736) is 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)cc1.

What is the InChIKey of 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

The InChIKey is CFFCZILYXSXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-22(33-40(37,38)26-15-9-23(10-16-26)21-31(2,3)4)29-32-28-8-6-5-7-27(28)30(36)35(29)25-13-11-24(12-14-25)34-17-19-39-20-18-34/h5-16,22,33H,17-21H2,1-4H3.

What are the key properties of 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?

4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 560.72 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91237736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).