[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate

C14H16N2O3S — CID 118511651

IUPAC[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate
SMILESN#CC1CCCC/C(=N\OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16N2O3S/c15-11-12-6-4-5-7-13(10-12)16-19-20(17,18)14-8-2-1-3-9-14/h1-3,8-9,12H,4-7,10H2/b16-13+
InChIKeyQHEOFPZYRYXELQ-DTQAZKPQSA-N
MW292.36 g/mol
LogP2.85
Rot. Bonds3

About [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate

[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate (PubChem CID 118511651) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate
PubChem CID118511651
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate
SMILESN#CC1CCCC/C(=N\OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16N2O3S/c15-11-12-6-4-5-7-13(10-12)16-19-20(17,18)14-8-2-1-3-9-14/h1-3,8-9,12H,4-7,10H2/b16-13+
InChIKeyQHEOFPZYRYXELQ-DTQAZKPQSA-N
XLogP2.85
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.85
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 [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate?
The IUPAC name of [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate (CID 118511651) is [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate.
What is the SMILES notation for [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate?
The canonical SMILES for [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate is N#CC1CCCC/C(=N\OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate?
The InChIKey is QHEOFPZYRYXELQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-11-12-6-4-5-7-13(10-12)16-19-20(17,18)14-8-2-1-3-9-14/h1-3,8-9,12H,4-7,10H2/b16-13+.
What are the key properties of [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate?
[(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyanocycloheptylidene)amino] benzenesulfonate is sourced from PubChem (CID 118511651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).