2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide

C18H17N3O6S — CID 9244319

IUPAC2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-27-12-7-9-13(10-8-12)28(25,26)20-19-16(22)11-21-17(23)14-5-3-4-6-15(14)18(21)24/h3-10,20H,2,11H2,1H3,(H,19,22)
InChIKeyWBKLSQCBJHEGDJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP0.69
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide

2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide (PubChem CID 9244319) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
PubChem CID9244319
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-27-12-7-9-13(10-8-12)28(25,26)20-19-16(22)11-21-17(23)14-5-3-4-6-15(14)18(21)24/h3-10,20H,2,11H2,1H3,(H,19,22)
InChIKeyWBKLSQCBJHEGDJ-UHFFFAOYSA-N
XLogP0.69
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxyphenyl)sulfonyl-2-phenylacetohydrazide
CID 7974595
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
CID 108572147
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638
1-N',6-N'-bis[(4-ethoxyphenyl)sulfonyl]hexanedihydrazide
CID 3116496
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4756788
(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
N'-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)acetohydrazide
CID 7974521
N-[2-[2-(4-ethoxyphenyl)sulfonylhydrazinyl]-2-oxoethyl]benzamide
CID 9244251
(1,3-dioxoisoindol-2-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16596216
2-(4-bromophenyl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 7478651
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
N-(4-chlorophenyl)sulfonyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
CID 1180349

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide (CID 9244319) is 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide is CCOc1ccc(S(=O)(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide?
The InChIKey is WBKLSQCBJHEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-2-27-12-7-9-13(10-8-12)28(25,26)20-19-16(22)11-21-17(23)14-5-3-4-6-15(14)18(21)24/h3-10,20H,2,11H2,1H3,(H,19,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide?
2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide has a molecular weight of 403.42 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 9244319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).