3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid

C24H20N2O5S — CID 163885959

IUPAC3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESO=C(CCC(c1ccccc1)c1ccccc1)C1=NS(=O)(=O)c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C24H20N2O5S/c27-21(14-12-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)23-25-20-13-11-18(24(28)29)15-22(20)32(30,31)26-23/h1-11,13,15,19H,12,14H2,(H,25,26)(H,28,29)
InChIKeyQRZLNKXJZGRQJN-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.08
Rot. Bonds7

About 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid

3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid (PubChem CID 163885959) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
PubChem CID163885959
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
SMILESO=C(CCC(c1ccccc1)c1ccccc1)C1=NS(=O)(=O)c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C24H20N2O5S/c27-21(14-12-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)23-25-20-13-11-18(24(28)29)15-22(20)32(30,31)26-23/h1-11,13,15,19H,12,14H2,(H,25,26)(H,28,29)
InChIKeyQRZLNKXJZGRQJN-UHFFFAOYSA-N
XLogP4.08
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid with MolForge

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Related Compounds

3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 163980176
methyl 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 163418990
1-(7-acetyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one;1-[7-(1-hydroxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-(1,3-oxazol-2-yl)-4-phenylbutan-1-one
CID 163938538
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
CID 163853825
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one
CID 163473656
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
1-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(2-iodophenyl)-4-(1,3-oxazol-2-yl)butan-1-one;methyl 2-[4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(1,3-oxazol-2-yl)-4-oxobutyl]benzoate
CID 163480450
3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid
CID 84790864
7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
1,1-dioxo-4,7-dihydro-1λ6,2,4-benzothiadiazin-7-ide-3-carboxylic acid;yttrium
CID 162491161
2-[(1,1-dioxo-7-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 82213642

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The IUPAC name of 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid (CID 163885959) is 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid.
What is the SMILES notation for 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The canonical SMILES for 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid is O=C(CCC(c1ccccc1)c1ccccc1)C1=NS(=O)(=O)c2cc(C(=O)O)ccc2N1.
What is the InChIKey of 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
The InChIKey is QRZLNKXJZGRQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c27-21(14-12-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)23-25-20-13-11-18(24(28)29)15-22(20)32(30,31)26-23/h1-11,13,15,19H,12,14H2,(H,25,26)(H,28,29).
What are the key properties of 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid?
3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid is sourced from PubChem (CID 163885959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).