(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide

C12H14N6O4S — CID 172977852

IUPAC(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1S(=O)(=O)NC)OCCO2
InChIInChI=1S/C12H14N6O4S/c1-16-23(19,20)11-5-10-9(21-2-3-22-10)4-7(11)17-18-8(6-13)12(14)15/h4-5,16-17H,2-3H2,1H3,(H3,14,15)/b18-8+
InChIKeyRVLQLSBBUOKCSU-QGMBQPNBSA-N
MW338.35 g/mol
LogP-0.41
Rot. Bonds5

About (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide (PubChem CID 172977852) has the molecular formula C12H14N6O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
PubChem CID172977852
Molecular FormulaC12H14N6O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1S(=O)(=O)NC)OCCO2
InChIInChI=1S/C12H14N6O4S/c1-16-23(19,20)11-5-10-9(21-2-3-22-10)4-7(11)17-18-8(6-13)12(14)15/h4-5,16-17H,2-3H2,1H3,(H3,14,15)/b18-8+
InChIKeyRVLQLSBBUOKCSU-QGMBQPNBSA-N
XLogP-0.41
TPSA162.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide 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)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 168543164
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
CID 172977279
(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978902
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide (CID 172977852) is (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1S(=O)(=O)NC)OCCO2.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide?
The InChIKey is RVLQLSBBUOKCSU-QGMBQPNBSA-N. The full InChI is InChI=1S/C12H14N6O4S/c1-16-23(19,20)11-5-10-9(21-2-3-22-10)4-7(11)17-18-8(6-13)12(14)15/h4-5,16-17H,2-3H2,1H3,(H3,14,15)/b18-8+.
What are the key properties of (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide has a molecular weight of 338.35 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide is sourced from PubChem (CID 172977852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).