5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

C24H22BrN3O4S — CID 43988626

IUPAC5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H22BrN3O4S/c1-4-32-22-12-9-17(25)14-23(22)33(30,31)27-20-11-10-18(13-15(20)2)28-16(3)26-21-8-6-5-7-19(21)24(28)29/h5-14,27H,4H2,1-3H3
InChIKeyQSJPGODKAGWCQA-UHFFFAOYSA-N
MW528.43 g/mol
LogP4.96
Rot. Bonds6

About 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (PubChem CID 43988626) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
PubChem CID43988626
Molecular FormulaC24H22BrN3O4S
Molecular Weight528.43 g/mol
Exact Mass527.05
IUPAC Name5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H22BrN3O4S/c1-4-32-22-12-9-17(25)14-23(22)33(30,31)27-20-11-10-18(13-15(20)2)28-16(3)26-21-8-6-5-7-19(21)24(28)29/h5-14,27H,4H2,1-3H3
InChIKeyQSJPGODKAGWCQA-UHFFFAOYSA-N
XLogP4.96
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16803175
N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-phenoxybenzenesulfonamide
CID 41004141
3-chloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41004157
5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336
2-(4-ethoxyphenyl)-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]acetamide
CID 43988555
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
CID 30600489
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 30600640
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]thiophene-2-sulfonamide
CID 30600704
2-methoxy-5-methyl-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16822871
2,5-dimethoxy-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 18576721
3-(2-ethoxy-5-methylphenyl)-2-methylquinazolin-4-one
CID 137304038
5-bromo-N-(2,5-dimethylphenyl)-2-ethoxybenzenesulfonamide
CID 8014730

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (CID 43988626) is 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is QSJPGODKAGWCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-4-32-22-12-9-17(25)14-23(22)33(30,31)27-20-11-10-18(13-15(20)2)28-16(3)26-21-8-6-5-7-19(21)24(28)29/h5-14,27H,4H2,1-3H3.
What are the key properties of 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 528.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43988626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).