[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate

C18H17N3O5S — CID 171145423

IUPAC[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(CNC(=O)C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-13-3-9-16(10-4-13)27(23,24)26-21-17(11-19)18(22)20-12-14-5-7-15(25-2)8-6-14/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyVIMYBDGPDGYNJH-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.90
Rot. Bonds7

About [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate

[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 171145423) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
PubChem CID171145423
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(CNC(=O)C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-13-3-9-16(10-4-13)27(23,24)26-21-17(11-19)18(22)20-12-14-5-7-15(25-2)8-6-14/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyVIMYBDGPDGYNJH-UHFFFAOYSA-N
XLogP1.90
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

Analyze [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
N-[2-(4-methoxyphenoxy)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518165
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 33435266
N'-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 3114031
N'-[1-(4-methoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108510275
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969

Frequently Asked Questions

What is the IUPAC name of [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate (CID 171145423) is [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate is COc1ccc(CNC(=O)C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is VIMYBDGPDGYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-13-3-9-16(10-4-13)27(23,24)26-21-17(11-19)18(22)20-12-14-5-7-15(25-2)8-6-14/h3-10H,12H2,1-2H3,(H,20,22).
What are the key properties of [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate?
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 387.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 171145423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).