[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate

C17H13N3O3S — CID 159199242

IUPAC[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C#N)c2ccc(CC#N)cc2)cc1
InChIInChI=1S/C17H13N3O3S/c1-13-2-8-16(9-3-13)24(21,22)23-20-17(12-19)15-6-4-14(5-7-15)10-11-18/h2-9H,10H2,1H3
InChIKeyKPBHUAPKWCNILT-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.69
Rot. Bonds5

About [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate

[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 159199242) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
PubChem CID159199242
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C#N)c2ccc(CC#N)cc2)cc1
InChIInChI=1S/C17H13N3O3S/c1-13-2-8-16(9-3-13)24(21,22)23-20-17(12-19)15-6-4-14(5-7-15)10-11-18/h2-9H,10H2,1H3
InChIKeyKPBHUAPKWCNILT-UHFFFAOYSA-N
XLogP2.69
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] benzenesulfonate
CID 150092447
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[[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-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
[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
CID 171096224
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
CID 171145423
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 172986868
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 172984880

Frequently Asked Questions

What is the IUPAC name of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate (CID 159199242) is [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(C#N)c2ccc(CC#N)cc2)cc1.
What is the InChIKey of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KPBHUAPKWCNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-13-2-8-16(9-3-13)24(21,22)23-20-17(12-19)15-6-4-14(5-7-15)10-11-18/h2-9H,10H2,1H3.
What are the key properties of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 339.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 159199242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).