N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide

C17H13ClN2O3S — CID 134920938

IUPACN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-12-7-9-13(10-8-12)17(21)20-15(11-19)16(18)24(22,23)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21)/b16-15-
InChIKeyLPRGYFGODXMKOA-NXVVXOECSA-N
MW360.82 g/mol
LogP3.13
Rot. Bonds4

About N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide

N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide (PubChem CID 134920938) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide
PubChem CID134920938
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-12-7-9-13(10-8-12)17(21)20-15(11-19)16(18)24(22,23)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21)/b16-15-
InChIKeyLPRGYFGODXMKOA-NXVVXOECSA-N
XLogP3.13
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(benzenesulfonyl)-2-phenylethenyl]-4-methylbenzamide
CID 6304047
N-[(E)-2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide
CID 2134372
(4-methylbenzoyl)carbamic acid
CID 89120559
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
CID 110192763
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-methylbenzamide
CID 3090259
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N-carbonocyanidoylbenzamide
CID 121227366
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide?
The IUPAC name of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide (CID 134920938) is N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(C#N)=C(/Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide?
The InChIKey is LPRGYFGODXMKOA-NXVVXOECSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-12-7-9-13(10-8-12)17(21)20-15(11-19)16(18)24(22,23)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21)/b16-15-.
What are the key properties of N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide?
N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide has a molecular weight of 360.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]-4-methylbenzamide is sourced from PubChem (CID 134920938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).