2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid

C22H19N7O5S — CID 4848422

IUPAC2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NN=C(C#N)C(=O)Nc3ccccc3C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C22H19N7O5S/c1-13-11-20(25-14(2)24-13)29-35(33,34)16-9-7-15(8-10-16)27-28-19(12-23)21(30)26-18-6-4-3-5-17(18)22(31)32/h3-11,27H,1-2H3,(H,26,30)(H,31,32)(H,24,25,29)
InChIKeyDUKUJOCQVPXDPA-UHFFFAOYSA-N
MW493.51 g/mol
LogP2.52
Rot. Bonds8

About 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid

2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid (PubChem CID 4848422) has the molecular formula C22H19N7O5S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid
PubChem CID4848422
Molecular FormulaC22H19N7O5S
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(NN=C(C#N)C(=O)Nc3ccccc3C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C22H19N7O5S/c1-13-11-20(25-14(2)24-13)29-35(33,34)16-9-7-15(8-10-16)27-28-19(12-23)21(30)26-18-6-4-3-5-17(18)22(31)32/h3-11,27H,1-2H3,(H,26,30)(H,31,32)(H,24,25,29)
InChIKeyDUKUJOCQVPXDPA-UHFFFAOYSA-N
XLogP2.52
TPSA186.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid 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

1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide
CID 134107096
1-(2-chlorophenyl)-3-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 4803264
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide
CID 4132833
methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
3-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 2095364
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265
(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 40942018
2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide
CID 4843927
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-4-carboxamide
CID 2059815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid (CID 4848422) is 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid is Cc1cc(NS(=O)(=O)c2ccc(NN=C(C#N)C(=O)Nc3ccccc3C(=O)O)cc2)nc(C)n1.
What is the InChIKey of 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid?
The InChIKey is DUKUJOCQVPXDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5S/c1-13-11-20(25-14(2)24-13)29-35(33,34)16-9-7-15(8-10-16)27-28-19(12-23)21(30)26-18-6-4-3-5-17(18)22(31)32/h3-11,27H,1-2H3,(H,26,30)(H,31,32)(H,24,25,29).
What are the key properties of 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid?
2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid has a molecular weight of 493.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetyl]amino]benzoic acid is sourced from PubChem (CID 4848422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).