methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate

C11H12N2O3S — CID 59860526

IUPACmethyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate
SMILESCO/C(C)=N\S(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C11H12N2O3S/c1-8-5-4-6-11(10(8)7-12)17(14,15)13-9(2)16-3/h4-6H,1-3H3/b13-9-
InChIKeyDXGDGJJHXNWMRL-LCYFTJDESA-N
MW252.29 g/mol
LogP1.62
Rot. Bonds2

About methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate

methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate (PubChem CID 59860526) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate.

Molecular Properties

Compound Namemethyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate
PubChem CID59860526
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namemethyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate
SMILESCO/C(C)=N\S(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C11H12N2O3S/c1-8-5-4-6-11(10(8)7-12)17(14,15)13-9(2)16-3/h4-6H,1-3H3/b13-9-
InChIKeyDXGDGJJHXNWMRL-LCYFTJDESA-N
XLogP1.62
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide
CID 73321099
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
N-(2-cyano-3-methylphenyl)sulfonyl-N-ethyl-2-methylpropanamide
CID 16749788
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
2-(3-hydroxy-5-methylphenyl)sulfonyl-6-methylbenzonitrile
CID 101137683
methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate
CID 16749845
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 86043325
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate?
The IUPAC name of methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate (CID 59860526) is methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate.
What is the SMILES notation for methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate?
The canonical SMILES for methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate is CO/C(C)=N\S(=O)(=O)c1cccc(C)c1C#N.
What is the InChIKey of methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate?
The InChIKey is DXGDGJJHXNWMRL-LCYFTJDESA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-8-5-4-6-11(10(8)7-12)17(14,15)13-9(2)16-3/h4-6H,1-3H3/b13-9-.
What are the key properties of methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate?
methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate has a molecular weight of 252.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate is sourced from PubChem (CID 59860526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).