[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium

C13H19N2O2S+ — CID 134868364

IUPAC[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19N2O2S/c1-14(2)10-13(11-15(3)4)18(16,17)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyFKMVFLHPCHEAPW-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.21
Rot. Bonds4

About [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium

[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium (PubChem CID 134868364) has the molecular formula C13H19N2O2S+ and a molecular weight of 267.37 g/mol. Its IUPAC name is [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
PubChem CID134868364
Molecular FormulaC13H19N2O2S+
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19N2O2S/c1-14(2)10-13(11-15(3)4)18(16,17)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyFKMVFLHPCHEAPW-UHFFFAOYSA-N
XLogP1.21
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(Dimethylamino)-2-(phenylsulfonyl)acrylonitrile
CID 1486994
N,N-Diethyl-2-(phenylsulfonyl)ethanamine
CID 15579151
N'-[2-(benzenesulfonyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 76317529
[(2Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-en-1-ylidene]dimethylazanium; hexafluoro-lambda5-phosphanuide
CID 165739601
(E)-2-(benzenesulfonyl)-N,N-diethylethenamine
CID 12411491
[(Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 88632805
N,N-Dimethyl-2-(phenylsulfonyl)ethanamine
CID 13969022
[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate
CID 10861832
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 134868363
(2E)-3-(dimethylamino)-2-(4-fluorobenzenesulfonyl)prop-2-enenitrile
CID 1488199
(Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 1488200
3-(Dimethylamino)-2-[(4-fluorophenyl)sulfonyl]acrylonitrile
CID 3851600

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium (CID 134868364) is [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium is CN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium?
The InChIKey is FKMVFLHPCHEAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O2S/c1-14(2)10-13(11-15(3)4)18(16,17)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1.
What are the key properties of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium?
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium has a molecular weight of 267.37 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 134868364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).