[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

C17H16N2O5S — CID 59064224

IUPAC[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-12-4-7-14(8-5-12)25(20,21)24-19-15(11-18)13-6-9-16(22-2)17(10-13)23-3/h4-10H,1-3H3/b19-15+
InChIKeyAAPJYHQKARGEHV-XDJHFCHBSA-N
MW360.39 g/mol
LogP2.65
Rot. Bonds6

About [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 59064224) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
PubChem CID59064224
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-12-4-7-14(8-5-12)25(20,21)24-19-15(11-18)13-6-9-16(22-2)17(10-13)23-3/h4-10H,1-3H3/b19-15+
InChIKeyAAPJYHQKARGEHV-XDJHFCHBSA-N
XLogP2.65
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
CID 171096224
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
CID 123370507
3,4-dimethoxy-N-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 174695598
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (CID 59064224) is [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is COc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is AAPJYHQKARGEHV-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12-4-7-14(8-5-12)25(20,21)24-19-15(11-18)13-6-9-16(22-2)17(10-13)23-3/h4-10H,1-3H3/b19-15+.
What are the key properties of [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 360.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 59064224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).