[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate

C18H20N4O5S — CID 57320999

IUPAC[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate
SMILESCCCONC(N)=NOc1cc(C)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C18H20N4O5S/c1-3-8-25-21-18(20)22-26-15-9-13(2)10-16(11-15)27-28(23,24)17-7-5-4-6-14(17)12-19/h4-7,9-11H,3,8H2,1-2H3,(H3,20,21,22)
InChIKeyOYAPWLUMCZDLMV-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.17
Rot. Bonds8

About [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate

[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate (PubChem CID 57320999) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate
PubChem CID57320999
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate
SMILESCCCONC(N)=NOc1cc(C)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C18H20N4O5S/c1-3-8-25-21-18(20)22-26-15-9-13(2)10-16(11-15)27-28(23,24)17-7-5-4-6-14(17)12-19/h4-7,9-11H,3,8H2,1-2H3,(H3,20,21,22)
InChIKeyOYAPWLUMCZDLMV-UHFFFAOYSA-N
XLogP2.17
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate
CID 91581105
[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate
CID 25151784
[3-[[1-(1,3-dioxoisoindol-2-yl)oxycyclopropyl]methoxy]-5-methylphenyl] 2-cyanobenzenesulfonate
CID 22722696
(3-cyanophenyl) 2-cyanobenzenesulfonate
CID 25496663
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722430
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
CID 57246135

Frequently Asked Questions

What is the IUPAC name of [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate?
The IUPAC name of [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate (CID 57320999) is [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate.
What is the SMILES notation for [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate?
The canonical SMILES for [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate is CCCONC(N)=NOc1cc(C)cc(OS(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate?
The InChIKey is OYAPWLUMCZDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-3-8-25-21-18(20)22-26-15-9-13(2)10-16(11-15)27-28(23,24)17-7-5-4-6-14(17)12-19/h4-7,9-11H,3,8H2,1-2H3,(H3,20,21,22).
What are the key properties of [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate?
[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate has a molecular weight of 404.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate is sourced from PubChem (CID 57320999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).