3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide

C22H24N4O4S — CID 3374362

IUPAC3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C22H24N4O4S/c1-15-10-11-16(31(29,30)26-12-6-3-7-13-26)14-19(15)23-21(27)20-17-8-4-5-9-18(17)22(28)25(2)24-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,23,27)
InChIKeyXCDOROPRRLZBGK-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide

3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3374362) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3374362
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C22H24N4O4S/c1-15-10-11-16(31(29,30)26-12-6-3-7-13-26)14-19(15)23-21(27)20-17-8-4-5-9-18(17)22(28)25(2)24-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,23,27)
InChIKeyXCDOROPRRLZBGK-UHFFFAOYSA-N
XLogP2.67
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9402137
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
1,3-dimethyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 30839985
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
5-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 9454137
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 24529096
2-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 51126593
N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4820411

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide (CID 3374362) is 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is XCDOROPRRLZBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-10-11-16(31(29,30)26-12-6-3-7-13-26)14-19(15)23-21(27)20-17-8-4-5-9-18(17)22(28)25(2)24-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,23,27).
What are the key properties of 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide?
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3374362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).