3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide

C24H21N3O4S — CID 27990833

IUPAC3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H21N3O4S/c1-16-12-13-18(32(2,30)31)14-21(16)25-23(28)22-19-10-6-7-11-20(19)24(29)27(26-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyWKOCXASKZGVWEF-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.41
Rot. Bonds5

About 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 27990833) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID27990833
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H21N3O4S/c1-16-12-13-18(32(2,30)31)14-21(16)25-23(28)22-19-10-6-7-11-20(19)24(29)27(26-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyWKOCXASKZGVWEF-UHFFFAOYSA-N
XLogP3.41
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 34194090
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 46434266
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
CID 98394146
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
N-(2-methyl-5-methylsulfonylphenyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 46568161
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide (CID 27990833) is 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide is Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WKOCXASKZGVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-12-13-18(32(2,30)31)14-21(16)25-23(28)22-19-10-6-7-11-20(19)24(29)27(26-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,25,28).
What are the key properties of 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 27990833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).