[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide

C11H9N3O2S — CID 13413423

IUPAC[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide
SMILESC/C(NC#N)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9N3O2S/c1-9(14-8-13)11(7-12)17(15,16)10-5-3-2-4-6-10/h2-6,14H,1H3/b11-9+
InChIKeyXJIPUTXERBUENH-PKNBQFBNSA-N
MW247.28 g/mol
LogP1.29
Rot. Bonds3

About [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide

[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide (PubChem CID 13413423) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide.

Molecular Properties

Compound Name[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide
PubChem CID13413423
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide
SMILESC/C(NC#N)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9N3O2S/c1-9(14-8-13)11(7-12)17(15,16)10-5-3-2-4-6-10/h2-6,14H,1H3/b11-9+
InChIKeyXJIPUTXERBUENH-PKNBQFBNSA-N
XLogP1.29
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.29
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

(2E)-3-(Dimethylamino)-2-(phenylsulfonyl)acrylonitrile
CID 1486994
2-(Phenylsulfonyl)acrylonitrile
CID 13432737
2-Propenenitrile, 3-amino-2-(phenylsulfonyl)-
CID 4143244
(E)-2-(benzenesulfonyl)-3-(methylamino)-3-methylsulfanylprop-2-enenitrile
CID 15626457
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea
CID 13413406
N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
CID 134920774
(Z)-3-amino-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 134920848
(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile
CID 134921329
(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile
CID 149255534
(E)-2-(benzenesulfonyl)-N-propan-2-ylprop-1-en-1-amine
CID 177397692
(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
CID 1486995
2-(Benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
CID 4210121

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide?
The IUPAC name of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide (CID 13413423) is [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide.
What is the SMILES notation for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide?
The canonical SMILES for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide is C/C(NC#N)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide?
The InChIKey is XJIPUTXERBUENH-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-9(14-8-13)11(7-12)17(15,16)10-5-3-2-4-6-10/h2-6,14H,1H3/b11-9+.
What are the key properties of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide?
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide has a molecular weight of 247.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide is sourced from PubChem (CID 13413423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).