[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate

C19H14N2O3S — CID 20662975

IUPAC[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
SMILESCc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H14N2O3S/c1-14-6-8-16(9-7-14)19(13-20)21-24-25(22,23)18-11-10-15-4-2-3-5-17(15)12-18/h2-12H,1H3/b21-19+
InChIKeyPACRIHGABKXGMV-XUTLUUPISA-N
MW350.40 g/mol
LogP3.78
Rot. Bonds4

About [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate

[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate (PubChem CID 20662975) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
PubChem CID20662975
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
SMILESCc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H14N2O3S/c1-14-6-8-16(9-7-14)19(13-20)21-24-25(22,23)18-11-10-15-4-2-3-5-17(15)12-18/h2-12H,1H3/b21-19+
InChIKeyPACRIHGABKXGMV-XUTLUUPISA-N
XLogP3.78
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53341943
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
CID 54532875
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
[[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
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate?
The IUPAC name of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate (CID 20662975) is [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate is Cc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate?
The InChIKey is PACRIHGABKXGMV-XUTLUUPISA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-14-6-8-16(9-7-14)19(13-20)21-24-25(22,23)18-11-10-15-4-2-3-5-17(15)12-18/h2-12H,1H3/b21-19+.
What are the key properties of [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate?
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate has a molecular weight of 350.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate is sourced from PubChem (CID 20662975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).