7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H12N4O4S — CID 168543164

IUPAC7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1NC=C(C#N)C#N)OCCO2
InChIInChI=1S/C13H12N4O4S/c1-16-22(18,19)13-5-12-11(20-2-3-21-12)4-10(13)17-8-9(6-14)7-15/h4-5,8,16-17H,2-3H2,1H3
InChIKeyQFAJQGRJIBJCPO-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.71
Rot. Bonds4

About 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 168543164) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID168543164
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1NC=C(C#N)C#N)OCCO2
InChIInChI=1S/C13H12N4O4S/c1-16-22(18,19)13-5-12-11(20-2-3-21-12)4-10(13)17-8-9(6-14)7-15/h4-5,8,16-17H,2-3H2,1H3
InChIKeyQFAJQGRJIBJCPO-UHFFFAOYSA-N
XLogP0.71
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile
CID 168545478
7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 168559496
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
CID 60531587
N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758916
N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
CID 168544425
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 169375836
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 168543164) is 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CNS(=O)(=O)c1cc2c(cc1NC=C(C#N)C#N)OCCO2.
What is the InChIKey of 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QFAJQGRJIBJCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-16-22(18,19)13-5-12-11(20-2-3-21-12)4-10(13)17-8-9(6-14)7-15/h4-5,8,16-17H,2-3H2,1H3.
What are the key properties of 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 320.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 168543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).