[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide

C16H11N3O2S — CID 134868377

IUPAC[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide
SMILESN#CN/C(=C(\C#N)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11N3O2S/c17-11-15(22(20,21)14-9-5-2-6-10-14)16(19-12-18)13-7-3-1-4-8-13/h1-10,19H/b16-15+
InChIKeyHWDXNCXPWAYMGJ-FOCLMDBBSA-N
MW309.35 g/mol
LogP2.42
Rot. Bonds4

About [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide

[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide (PubChem CID 134868377) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide
PubChem CID134868377
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide
SMILESN#CN/C(=C(\C#N)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11N3O2S/c17-11-15(22(20,21)14-9-5-2-6-10-14)16(19-12-18)13-7-3-1-4-8-13/h1-10,19H/b16-15+
InChIKeyHWDXNCXPWAYMGJ-FOCLMDBBSA-N
XLogP2.42
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
CID 15365470
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
CID 3736503
amino benzenesulfonate;zinc
CID 175523856
[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
CID 122210442
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257461
2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
CID 3555059

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide?
The IUPAC name of [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide (CID 134868377) is [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide is N#CN/C(=C(\C#N)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide?
The InChIKey is HWDXNCXPWAYMGJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H11N3O2S/c17-11-15(22(20,21)14-9-5-2-6-10-14)16(19-12-18)13-7-3-1-4-8-13/h1-10,19H/b16-15+.
What are the key properties of [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide?
[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide has a molecular weight of 309.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide is sourced from PubChem (CID 134868377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).