[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate

C15H14N2O3S — CID 87855089

IUPAC[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2/C=CC=CC2CC#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-9,13H,10H2,1H3/b17-15-
InChIKeyDYRWDFJPJBSKCH-ICFOKQHNSA-N
MW302.36 g/mol
LogP2.71
Rot. Bonds4

About [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate

[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 87855089) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID87855089
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2/C=CC=CC2CC#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-9,13H,10H2,1H3/b17-15-
InChIKeyDYRWDFJPJBSKCH-ICFOKQHNSA-N
XLogP2.71
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate (CID 87855089) is [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C2/C=CC=CC2CC#N)cc1.
What is the InChIKey of [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is DYRWDFJPJBSKCH-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-9,13H,10H2,1H3/b17-15-.
What are the key properties of [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 302.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[6-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87855089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).