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

C31H36N4O4S — CID 91237736

IUPAC4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=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
InChIKeyCFFCZILYXSXUJG-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.85
Rot. Bonds7

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 Name4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
PubChem CID91237736
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Name4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=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
InChIKeyCFFCZILYXSXUJG-UHFFFAOYSA-N
XLogP4.85
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).