(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate

C16H17NO4S — CID 134815266

IUPAC(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate
SMILES[H]/N=C(\Cc1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-12-3-9-15(10-4-12)22(18,19)21-16(17)11-13-5-7-14(20-2)8-6-13/h3-10,17H,11H2,1-2H3/b17-16+
InChIKeyBMYNLLKJHRRWRU-WUKNDPDISA-N
MW319.38 g/mol
LogP2.93
Rot. Bonds5

About (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate

(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate (PubChem CID 134815266) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate
PubChem CID134815266
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate
SMILES[H]/N=C(\Cc1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO4S/c1-12-3-9-15(10-4-12)22(18,19)21-16(17)11-13-5-7-14(20-2)8-6-13/h3-10,17H,11H2,1-2H3/b17-16+
InChIKeyBMYNLLKJHRRWRU-WUKNDPDISA-N
XLogP2.93
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 5706325
1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
4-[6-[4-Methoxyphenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10784411
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 868666
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
1-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]-1-ethanone O-methyloxime
CID 9559796
4-[2-[(4-Methoxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 118736318
Benzenesulfonamide, N-(3,3-bis(4-methoxyphenyl)-2-propenyl)-
CID 3087667
N-[1-(4-methoxy-3-methylphenyl)propylideneamino]-4-methylbenzenesulfonamide
CID 328434

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate (CID 134815266) is (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate is [H]/N=C(\Cc1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate?
The InChIKey is BMYNLLKJHRRWRU-WUKNDPDISA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-3-9-15(10-4-12)22(18,19)21-16(17)11-13-5-7-14(20-2)8-6-13/h3-10,17H,11H2,1-2H3/b17-16+.
What are the key properties of (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate?
(4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate has a molecular weight of 319.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-(4-methoxyphenyl)ethanimidate is sourced from PubChem (CID 134815266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).