3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide

C18H16N4O5S — CID 26873192

IUPAC3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H16N4O5S/c1-22-18(25)14-6-4-3-5-13(14)15(21-22)17(24)20-19-16(23)11-7-9-12(10-8-11)28(2,26)27/h3-10H,1-2H3,(H,19,23)(H,20,24)
InChIKeyPHJSUKSSKGVZNN-UHFFFAOYSA-N
MW400.42 g/mol
LogP0.41
Rot. Bonds3

About 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide

3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 26873192) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID26873192
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H16N4O5S/c1-22-18(25)14-6-4-3-5-13(14)15(21-22)17(24)20-19-16(23)11-7-9-12(10-8-11)28(2,26)27/h3-10H,1-2H3,(H,19,23)(H,20,24)
InChIKeyPHJSUKSSKGVZNN-UHFFFAOYSA-N
XLogP0.41
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 60520758
3-methyl-N'-(3-methyl-4-nitrobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 3953032
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]phthalazine-1-carboxamide
CID 3682104
3-methyl-4-oxo-N'-(1H-pyrazole-5-carbonyl)phthalazine-1-carbohydrazide
CID 60520729
3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 27564604
N'-(2,2-dichlorocyclopropanecarbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 24654572
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 8945814
N'-(4-methylbenzoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 2483637
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
N-[(2R)-3-methyl-1-[2-(3-methyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 51552973

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide (CID 26873192) is 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide is Cn1nc(C(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is PHJSUKSSKGVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-22-18(25)14-6-4-3-5-13(14)15(21-22)17(24)20-19-16(23)11-7-9-12(10-8-11)28(2,26)27/h3-10H,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide?
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 400.42 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 26873192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).