5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide

C11H10N4O2S — CID 168545463

IUPAC5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
SMILESCc1ccc(NC=C(C#N)C#N)cc1S(N)(=O)=O
InChIInChI=1S/C11H10N4O2S/c1-8-2-3-10(4-11(8)18(14,16)17)15-7-9(5-12)6-13/h2-4,7,15H,1H3,(H2,14,16,17)
InChIKeyBYYILSQJISYKRJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.99
Rot. Bonds3

About 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide

5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide (PubChem CID 168545463) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
PubChem CID168545463
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
SMILESCc1ccc(NC=C(C#N)C#N)cc1S(N)(=O)=O
InChIInChI=1S/C11H10N4O2S/c1-8-2-3-10(4-11(8)18(14,16)17)15-7-9(5-12)6-13/h2-4,7,15H,1H3,(H2,14,16,17)
InChIKeyBYYILSQJISYKRJ-UHFFFAOYSA-N
XLogP0.99
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
5-(2,2-dicyanoethenylamino)-2-(dimethylamino)benzamide
CID 168543669
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
CID 168542063
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-methyl-5-(pentylamino)benzenesulfonamide
CID 28653503
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide (CID 168545463) is 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide is Cc1ccc(NC=C(C#N)C#N)cc1S(N)(=O)=O.
What is the InChIKey of 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide?
The InChIKey is BYYILSQJISYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-8-2-3-10(4-11(8)18(14,16)17)15-7-9(5-12)6-13/h2-4,7,15H,1H3,(H2,14,16,17).
What are the key properties of 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide?
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide has a molecular weight of 262.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 168545463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).