[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C20H20N4O6S — CID 55325149

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O6S/c1-12(2)24-19(26)16-9-4-3-8-15(16)18(23-24)20(27)30-11-17(25)22-13-6-5-7-14(10-13)31(21,28)29/h3-10,12H,11H2,1-2H3,(H,22,25)(H2,21,28,29)
InChIKeyHTLKPKMAFXOGFM-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.42
Rot. Bonds6

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 55325149) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID55325149
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O6S/c1-12(2)24-19(26)16-9-4-3-8-15(16)18(23-24)20(27)30-11-17(25)22-13-6-5-7-14(10-13)31(21,28)29/h3-10,12H,11H2,1-2H3,(H,22,25)(H2,21,28,29)
InChIKeyHTLKPKMAFXOGFM-UHFFFAOYSA-N
XLogP1.42
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
[2-(3-nitroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534829
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795355
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502593
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 55325149) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is HTLKPKMAFXOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12(2)24-19(26)16-9-4-3-8-15(16)18(23-24)20(27)30-11-17(25)22-13-6-5-7-14(10-13)31(21,28)29/h3-10,12H,11H2,1-2H3,(H,22,25)(H2,21,28,29).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 55325149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).