[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C23H24N4O6S — CID 2085892

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O6S/c1-26-22(29)19-8-4-3-7-18(19)21(25-26)23(30)33-15-20(28)24-16-9-11-17(12-10-16)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,24,28)
InChIKeyXAPFWJUGUMHDCD-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.90
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2085892) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2085892
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O6S/c1-26-22(29)19-8-4-3-7-18(19)21(25-26)23(30)33-15-20(28)24-16-9-11-17(12-10-16)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,24,28)
InChIKeyXAPFWJUGUMHDCD-UHFFFAOYSA-N
XLogP1.90
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509771
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502593
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3978009
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2085892) is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XAPFWJUGUMHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-26-22(29)19-8-4-3-7-18(19)21(25-26)23(30)33-15-20(28)24-16-9-11-17(12-10-16)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,24,28).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2085892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).