[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate

C22H24N4O7S — CID 91581105

IUPAC[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)NOCC1(COc2cc(C)cc(OS(=O)(=O)c3ccccc3C#N)c2)CC1
InChIInChI=1S/C22H24N4O7S/c1-15-9-18(30-13-22(7-8-22)14-31-25-21(24)26-32-16(2)27)11-19(10-15)33-34(28,29)20-6-4-3-5-17(20)12-23/h3-6,9-11H,7-8,13-14H2,1-2H3,(H3,24,25,26)
InChIKeyGZCIZLNAVDEWTC-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.11
Rot. Bonds10

About [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate

[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate (PubChem CID 91581105) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate
PubChem CID91581105
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)NOCC1(COc2cc(C)cc(OS(=O)(=O)c3ccccc3C#N)c2)CC1
InChIInChI=1S/C22H24N4O7S/c1-15-9-18(30-13-22(7-8-22)14-31-25-21(24)26-32-16(2)27)11-19(10-15)33-34(28,29)20-6-4-3-5-17(20)12-23/h3-6,9-11H,7-8,13-14H2,1-2H3,(H3,24,25,26)
InChIKeyGZCIZLNAVDEWTC-UHFFFAOYSA-N
XLogP2.11
TPSA162.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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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Frequently Asked Questions

What is the IUPAC name of [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate?
The IUPAC name of [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate (CID 91581105) is [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate?
The canonical SMILES for [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate is CC(=O)ON=C(N)NOCC1(COc2cc(C)cc(OS(=O)(=O)c3ccccc3C#N)c2)CC1.
What is the InChIKey of [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate?
The InChIKey is GZCIZLNAVDEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-15-9-18(30-13-22(7-8-22)14-31-25-21(24)26-32-16(2)27)11-19(10-15)33-34(28,29)20-6-4-3-5-17(20)12-23/h3-6,9-11H,7-8,13-14H2,1-2H3,(H3,24,25,26).
What are the key properties of [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate?
[[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate has a molecular weight of 488.52 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[1-[[3-(2-cyanophenyl)sulfonyloxy-5-methylphenoxy]methyl]cyclopropyl]methoxyamino]methylidene]amino] acetate is sourced from PubChem (CID 91581105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).