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

C21H22N4O4S — CID 3273595

IUPAC3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-24-21(27)18-11-4-3-10-17(18)19(23-24)20(26)22-15-8-7-9-16(14-15)30(28,29)25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,22,26)
InChIKeyBVWFVCZQKPPZFI-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.36
Rot. Bonds4

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

3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (PubChem CID 3273595) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
PubChem CID3273595
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-24-21(27)18-11-4-3-10-17(18)19(23-24)20(26)22-15-8-7-9-16(14-15)30(28,29)25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,22,26)
InChIKeyBVWFVCZQKPPZFI-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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CID 155544382
N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 4832947
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 5201076
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 2083384
3-ethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
CID 2161709
3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 4810706
2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{4-[(propan-2-yl)sulfamoyl]phenyl}acetamide
CID 4849074
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4853170
N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 4857845
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4877474
1-(2-methylbenzoyl)-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 4879488

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (CID 3273595) is 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The InChIKey is BVWFVCZQKPPZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24-21(27)18-11-4-3-10-17(18)19(23-24)20(26)22-15-8-7-9-16(14-15)30(28,29)25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,22,26).
What are the key properties of 3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(3-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-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 3273595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).