3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide

C21H22N4O4S — CID 2083384

IUPAC3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-24-21(27)18-8-4-3-7-17(18)19(23-24)20(26)22-15-9-11-16(12-10-15)30(28,29)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,26)
InChIKeyCRIKAFYMZNOHPY-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.36
Rot. Bonds4

About 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide

3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (PubChem CID 2083384) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
PubChem CID2083384
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-24-21(27)18-8-4-3-7-17(18)19(23-24)20(26)22-15-9-11-16(12-10-15)30(28,29)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,26)
InChIKeyCRIKAFYMZNOHPY-UHFFFAOYSA-N
XLogP2.36
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-ethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
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1-(2-methylbenzoyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 2528852
1-(2-methylbenzoyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
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3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 3273595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (CID 2083384) is 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The InChIKey is CRIKAFYMZNOHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24-21(27)18-8-4-3-7-17(18)19(23-24)20(26)22-15-9-11-16(12-10-15)30(28,29)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,26).
What are the key properties of 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 2083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).