[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate

C18H18N3O3S- — CID 2543584

IUPAC[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate
SMILESCCN(CC)C([O-])=C1C=CC(=NS(=O)(=O)c2ccccc2C#N)C=C1
InChIInChI=1S/C18H19N3O3S/c1-3-21(4-2)18(22)14-9-11-16(12-10-14)20-25(23,24)17-8-6-5-7-15(17)13-19/h5-12,22H,3-4H2,1-2H3/p-1/b18-14-,20-16-
InChIKeyGXBLYITZAUOYAX-CDJLPWQISA-M
MW356.43 g/mol
LogP1.73
Rot. Bonds5

About [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate

[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate (PubChem CID 2543584) has the molecular formula C18H18N3O3S- and a molecular weight of 356.43 g/mol. Its IUPAC name is [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate
PubChem CID2543584
Molecular FormulaC18H18N3O3S-
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate
SMILESCCN(CC)C([O-])=C1C=CC(=NS(=O)(=O)c2ccccc2C#N)C=C1
InChIInChI=1S/C18H19N3O3S/c1-3-21(4-2)18(22)14-9-11-16(12-10-14)20-25(23,24)17-8-6-5-7-15(17)13-19/h5-12,22H,3-4H2,1-2H3/p-1/b18-14-,20-16-
InChIKeyGXBLYITZAUOYAX-CDJLPWQISA-M
XLogP1.73
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate?
The IUPAC name of [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate (CID 2543584) is [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate.
What is the SMILES notation for [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate?
The canonical SMILES for [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate is CCN(CC)C([O-])=C1C=CC(=NS(=O)(=O)c2ccccc2C#N)C=C1.
What is the InChIKey of [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate?
The InChIKey is GXBLYITZAUOYAX-CDJLPWQISA-M. The full InChI is InChI=1S/C18H19N3O3S/c1-3-21(4-2)18(22)14-9-11-16(12-10-14)20-25(23,24)17-8-6-5-7-15(17)13-19/h5-12,22H,3-4H2,1-2H3/p-1/b18-14-,20-16-.
What are the key properties of [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate?
[4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate has a molecular weight of 356.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-(diethylamino)methanolate is sourced from PubChem (CID 2543584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).