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

C22H22N4O6S — CID 5213136

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22N4O6S/c1-25-21(28)18-10-3-2-9-17(18)20(24-25)22(29)32-14-19(27)23-15-7-6-8-16(13-15)33(30,31)26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,23,27)
InChIKeyXQKKBEKSPNTZJA-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.51
Rot. Bonds6

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

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 5213136) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID5213136
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22N4O6S/c1-25-21(28)18-10-3-2-9-17(18)20(24-25)22(29)32-14-19(27)23-15-7-6-8-16(13-15)33(30,31)26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,23,27)
InChIKeyXQKKBEKSPNTZJA-UHFFFAOYSA-N
XLogP1.51
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 5213136) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XQKKBEKSPNTZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-25-21(28)18-10-3-2-9-17(18)20(24-25)22(29)32-14-19(27)23-15-7-6-8-16(13-15)33(30,31)26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,23,27).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 5213136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).