4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide

C40H28Br2N6O8S2 — CID 175166957

IUPAC4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1.NS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/2C20H14BrN3O4S/c2*21-14-5-1-11(2-6-14)13-9-16(12-3-7-15(8-4-12)29(22,27)28)18-17(10-13)19(25)24-20(26)23-18/h2*1-10H,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyAUXHHMZSIDEBHW-UHFFFAOYSA-N
MW944.64 g/mol
LogP5.92
Rot. Bonds6

About 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide

4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide (PubChem CID 175166957) has the molecular formula C40H28Br2N6O8S2 and a molecular weight of 944.64 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide
PubChem CID175166957
Molecular FormulaC40H28Br2N6O8S2
Molecular Weight944.64 g/mol
Exact Mass941.98
IUPAC Name4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1.NS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/2C20H14BrN3O4S/c2*21-14-5-1-11(2-6-14)13-9-16(12-3-7-15(8-4-12)29(22,27)28)18-17(10-13)19(25)24-20(26)23-18/h2*1-10H,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyAUXHHMZSIDEBHW-UHFFFAOYSA-N
XLogP5.92
TPSA251.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.64
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromobenzenesulfonamide;ethane
CID 143929211
4-[3-amino-5-(2-amino-4-pyridinyl)-1H-indazol-7-yl]benzenesulfonamide
CID 170352013
2-amino-5-(4-bromophenyl)-N-phenyl-3-(4-sulfamoylphenyl)benzamide
CID 135370088
4-[3-(4-bromophenyl)-1H-indol-2-yl]benzenesulfonamide
CID 10365186
4-(4-bromophenyl)-3-tert-butylbenzenesulfonamide
CID 174424491
4-[2-amino-5-(4-bromophenyl)-3-(4-sulfamoylphenyl)phenyl]piperazine-1-carboxamide
CID 135370156
4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]benzenesulfonamide
CID 6539616
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
CID 4031441
4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453851
8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 170353428
1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
CID 70397895
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide (CID 175166957) is 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1.NS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)cc3c(=O)[nH]c(=O)[nH]c23)cc1.
What is the InChIKey of 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide?
The InChIKey is AUXHHMZSIDEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14BrN3O4S/c2*21-14-5-1-11(2-6-14)13-9-16(12-3-7-15(8-4-12)29(22,27)28)18-17(10-13)19(25)24-20(26)23-18/h2*1-10H,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide?
4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide has a molecular weight of 944.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)-2,4-dioxo-1H-quinazolin-8-yl]benzenesulfonamide is sourced from PubChem (CID 175166957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).