(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide

C21H18N6O3S — CID 134107096

IUPAC(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/N=C(\C#N)C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C21H18N6O3S/c1-14-12-15(2)24-21(23-14)27-31(29,30)18-10-8-17(9-11-18)25-26-19(13-22)20(28)16-6-4-3-5-7-16/h3-12,25H,1-2H3,(H,23,24,27)/b26-19+
InChIKeyZLQATAAHYYRVBN-LGUFXXKBSA-N
MW434.48 g/mol
LogP3.07
Rot. Bonds7

About (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide

(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide (PubChem CID 134107096) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide
PubChem CID134107096
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/N=C(\C#N)C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C21H18N6O3S/c1-14-12-15(2)24-21(23-14)27-31(29,30)18-10-8-17(9-11-18)25-26-19(13-22)20(28)16-6-4-3-5-7-16/h3-12,25H,1-2H3,(H,23,24,27)/b26-19+
InChIKeyZLQATAAHYYRVBN-LGUFXXKBSA-N
XLogP3.07
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl 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

methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135418668
2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid
CID 4848422
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4954948
4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 23504902
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenylethoxy)benzamide
CID 17134316
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide (CID 134107096) is (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/N=C(\C#N)C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide?
The InChIKey is ZLQATAAHYYRVBN-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-14-12-15(2)24-21(23-14)27-31(29,30)18-10-8-17(9-11-18)25-26-19(13-22)20(28)16-6-4-3-5-7-16/h3-12,25H,1-2H3,(H,23,24,27)/b26-19+.
What are the key properties of (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide?
(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide has a molecular weight of 434.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide is sourced from PubChem (CID 134107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).