[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C20H20N4O6S — CID 43030034

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H20N4O6S/c1-12(19(26)22-13-7-9-14(10-8-13)31(21,28)29)30-18(25)11-17-15-5-3-4-6-16(15)20(27)24(2)23-17/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,21,28,29)
InChIKeySSCUXMYWXVSNKA-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.69
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 43030034) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID43030034
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H20N4O6S/c1-12(19(26)22-13-7-9-14(10-8-13)31(21,28)29)30-18(25)11-17-15-5-3-4-6-16(15)20(27)24(2)23-17/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,21,28,29)
InChIKeySSCUXMYWXVSNKA-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 45353491
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55481547
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325335
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylbutanoate
CID 16504393
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375576
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2R)-2-phenoxypropanoate
CID 7833590

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 43030034) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is SSCUXMYWXVSNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12(19(26)22-13-7-9-14(10-8-13)31(21,28)29)30-18(25)11-17-15-5-3-4-6-16(15)20(27)24(2)23-17/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,21,28,29).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 444.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 43030034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).