[(3-cyanocyclononyl)methylideneamino] benzenesulfonate

C17H22N2O3S — CID 140887607

IUPAC[(3-cyanocyclononyl)methylideneamino] benzenesulfonate
SMILESN#CC1CCCCCCC(C=NOS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O3S/c18-13-15-8-4-1-2-5-9-16(12-15)14-19-22-23(20,21)17-10-6-3-7-11-17/h3,6-7,10-11,14-16H,1-2,4-5,8-9,12H2
InChIKeyGIHLIGXASLCNEY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.88
Rot. Bonds4

About [(3-cyanocyclononyl)methylideneamino] benzenesulfonate

[(3-cyanocyclononyl)methylideneamino] benzenesulfonate (PubChem CID 140887607) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(3-cyanocyclononyl)methylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[(3-cyanocyclononyl)methylideneamino] benzenesulfonate
PubChem CID140887607
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(3-cyanocyclononyl)methylideneamino] benzenesulfonate
SMILESN#CC1CCCCCCC(C=NOS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O3S/c18-13-15-8-4-1-2-5-9-16(12-15)14-19-22-23(20,21)17-10-6-3-7-11-17/h3,6-7,10-11,14-16H,1-2,4-5,8-9,12H2
InChIKeyGIHLIGXASLCNEY-UHFFFAOYSA-N
XLogP3.88
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.88
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 [(3-cyanocyclononyl)methylideneamino] benzenesulfonate?
The IUPAC name of [(3-cyanocyclononyl)methylideneamino] benzenesulfonate (CID 140887607) is [(3-cyanocyclononyl)methylideneamino] benzenesulfonate.
What is the SMILES notation for [(3-cyanocyclononyl)methylideneamino] benzenesulfonate?
The canonical SMILES for [(3-cyanocyclononyl)methylideneamino] benzenesulfonate is N#CC1CCCCCCC(C=NOS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3-cyanocyclononyl)methylideneamino] benzenesulfonate?
The InChIKey is GIHLIGXASLCNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c18-13-15-8-4-1-2-5-9-16(12-15)14-19-22-23(20,21)17-10-6-3-7-11-17/h3,6-7,10-11,14-16H,1-2,4-5,8-9,12H2.
What are the key properties of [(3-cyanocyclononyl)methylideneamino] benzenesulfonate?
[(3-cyanocyclononyl)methylideneamino] benzenesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyanocyclononyl)methylideneamino] benzenesulfonate is sourced from PubChem (CID 140887607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).