3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide

C15H18N4O2S — CID 26485785

IUPAC3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C15H18N4O2S/c1-4-19(5-2)22(20,21)14-7-6-12(3)15(8-14)18-11-13(9-16)10-17/h6-8,11,18H,4-5H2,1-3H3
InChIKeyIQCVOEIXACAIBI-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.37
Rot. Bonds6

About 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide

3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 26485785) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID26485785
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC=C(C#N)C#N)c1
InChIInChI=1S/C15H18N4O2S/c1-4-19(5-2)22(20,21)14-7-6-12(3)15(8-14)18-11-13(9-16)10-17/h6-8,11,18H,4-5H2,1-3H3
InChIKeyIQCVOEIXACAIBI-UHFFFAOYSA-N
XLogP2.37
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
4-cyano-N-[5-(diethylsulfamoyl)-2-methylphenyl]benzamide
CID 4810842
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
CID 8628352
3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
CID 4835973
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(3,5-dimethylanilino)acetamide
CID 25486173
N-(5-chloro-2-methylphenyl)-2-[5-(diethylsulfamoyl)-2-methylanilino]acetamide
CID 17396256
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide (CID 26485785) is 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NC=C(C#N)C#N)c1.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is IQCVOEIXACAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-4-19(5-2)22(20,21)14-7-6-12(3)15(8-14)18-11-13(9-16)10-17/h6-8,11,18H,4-5H2,1-3H3.
What are the key properties of 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide?
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 26485785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).