[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate

C14H18N2O3S — CID 118511295

IUPAC[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate
SMILESCCC/C(CCCC#N)=N\OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-2-8-13(9-6-7-12-15)16-19-20(17,18)14-10-4-3-5-11-14/h3-5,10-11H,2,6-9H2,1H3/b16-13+
InChIKeyARIPQOPQCQDYMK-DTQAZKPQSA-N
MW294.38 g/mol
LogP3.24
Rot. Bonds8

About [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate

[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate (PubChem CID 118511295) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate
PubChem CID118511295
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate
SMILESCCC/C(CCCC#N)=N\OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-2-8-13(9-6-7-12-15)16-19-20(17,18)14-10-4-3-5-11-14/h3-5,10-11H,2,6-9H2,1H3/b16-13+
InChIKeyARIPQOPQCQDYMK-DTQAZKPQSA-N
XLogP3.24
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate?
The IUPAC name of [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate (CID 118511295) is [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate.
What is the SMILES notation for [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate?
The canonical SMILES for [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate is CCC/C(CCCC#N)=N\OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate?
The InChIKey is ARIPQOPQCQDYMK-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-8-13(9-6-7-12-15)16-19-20(17,18)14-10-4-3-5-11-14/h3-5,10-11H,2,6-9H2,1H3/b16-13+.
What are the key properties of [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate?
[(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate has a molecular weight of 294.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanoheptan-4-ylideneamino] benzenesulfonate is sourced from PubChem (CID 118511295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).