4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide

C28H31N3O3S — CID 66689551

IUPAC4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C28H31N3O3S/c1-5-6-9-22-13-15-23(16-14-22)35(33,34)30(4)19-27-29-25-11-8-7-10-24(25)28(32)31(27)26-17-12-20(2)18-21(26)3/h7-8,10-18H,5-6,9,19H2,1-4H3
InChIKeyVZJFNMGMWLHXEH-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.17
Rot. Bonds8

About 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide

4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 66689551) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID66689551
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C28H31N3O3S/c1-5-6-9-22-13-15-23(16-14-22)35(33,34)30(4)19-27-29-25-11-8-7-10-24(25)28(32)31(27)26-17-12-20(2)18-21(26)3/h7-8,10-18H,5-6,9,19H2,1-4H3
InChIKeyVZJFNMGMWLHXEH-UHFFFAOYSA-N
XLogP5.17
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 66689551) is 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is VZJFNMGMWLHXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-5-6-9-22-13-15-23(16-14-22)35(33,34)30(4)19-27-29-25-11-8-7-10-24(25)28(32)31(27)26-17-12-20(2)18-21(26)3/h7-8,10-18H,5-6,9,19H2,1-4H3.
What are the key properties of 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide?
4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66689551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).