methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate

C18H18N2O6S2 — CID 123189311

IUPACmethyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)c1ccc(NC(C)=O)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H18N2O6S2/c1-12-4-8-15(9-5-12)27-17(18(22)25-3)20-26-28(23,24)16-10-6-14(7-11-16)19-13(2)21/h4-11H,1-3H3,(H,19,21)
InChIKeyIRLKIMXPCRKFET-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate

methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123189311) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
PubChem CID123189311
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namemethyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)c1ccc(NC(C)=O)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H18N2O6S2/c1-12-4-8-15(9-5-12)27-17(18(22)25-3)20-26-28(23,24)16-10-6-14(7-11-16)19-13(2)21/h4-11H,1-3H3,(H,19,21)
InChIKeyIRLKIMXPCRKFET-UHFFFAOYSA-N
XLogP2.94
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123150272
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123148016
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123436601
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
CID 130416241
N-(4-methylphenyl)acetamide
CID 7684
methanamine;N-(4-methylphenyl)acetamide
CID 142152295

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate (CID 123189311) is methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate is COC(=O)C(=NOS(=O)(=O)c1ccc(NC(C)=O)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is IRLKIMXPCRKFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-12-4-8-15(9-5-12)27-17(18(22)25-3)20-26-28(23,24)16-10-6-14(7-11-16)19-13(2)21/h4-11H,1-3H3,(H,19,21).
What are the key properties of methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 422.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123189311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).