[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C22H22N4O7S — CID 3978009

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22N4O7S/c27-19(23-15-7-9-16(10-8-15)34(31,32)25-11-3-4-12-25)14-33-20(28)13-26-22(30)18-6-2-1-5-17(18)21(29)24-26/h1-2,5-10H,3-4,11-14H2,(H,23,27)(H,24,29)
InChIKeyIKQGCJRKXOAOGW-UHFFFAOYSA-N
MW486.51 g/mol
LogP0.66
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 3978009) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID3978009
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22N4O7S/c27-19(23-15-7-9-16(10-8-15)34(31,32)25-11-3-4-12-25)14-33-20(28)13-26-22(30)18-6-2-1-5-17(18)21(29)24-26/h1-2,5-10H,3-4,11-14H2,(H,23,27)(H,24,29)
InChIKeyIKQGCJRKXOAOGW-UHFFFAOYSA-N
XLogP0.66
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2483673
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
2-naphthalen-1-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1013950
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55418584
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
CID 7197704
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4853839
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-phenoxybenzoate
CID 2346206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 3978009) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is IKQGCJRKXOAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c27-19(23-15-7-9-16(10-8-15)34(31,32)25-11-3-4-12-25)14-33-20(28)13-26-22(30)18-6-2-1-5-17(18)21(29)24-26/h1-2,5-10H,3-4,11-14H2,(H,23,27)(H,24,29).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 486.51 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 3978009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).