[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C22H24N4O6S — CID 45353491

IUPAC[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H24N4O6S/c1-14(21(28)23-15-8-7-9-16(12-15)33(30,31)25(2)3)32-20(27)13-19-17-10-5-6-11-18(17)22(29)26(4)24-19/h5-12,14H,13H2,1-4H3,(H,23,28)
InChIKeyRDQUQYIUZUGFDK-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.30
Rot. Bonds7

About [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 45353491) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID45353491
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H24N4O6S/c1-14(21(28)23-15-8-7-9-16(12-15)33(30,31)25(2)3)32-20(27)13-19-17-10-5-6-11-18(17)22(29)26(4)24-19/h5-12,14H,13H2,1-4H3,(H,23,28)
InChIKeyRDQUQYIUZUGFDK-UHFFFAOYSA-N
XLogP1.30
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate with MolForge

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Related Compounds

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 43030034
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55481547
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 42900597
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527192
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 8758830
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553681

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 45353491) is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is RDQUQYIUZUGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-14(21(28)23-15-8-7-9-16(12-15)33(30,31)25(2)3)32-20(27)13-19-17-10-5-6-11-18(17)22(29)26(4)24-19/h5-12,14H,13H2,1-4H3,(H,23,28).
What are the key properties of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 472.52 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 45353491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).