4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

C24H23N3O6S — CID 6889634

IUPAC4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23N3O6S/c1-17-7-13-20(14-8-17)34(31,32)27(21-5-3-4-6-22(21)33-2)16-23(28)26-25-15-18-9-11-19(12-10-18)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
InChIKeyFTUZFPVLCQZPHE-MFKUBSTISA-N
MW481.53 g/mol
LogP3.05
Rot. Bonds9

About 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6889634) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6889634
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23N3O6S/c1-17-7-13-20(14-8-17)34(31,32)27(21-5-3-4-6-22(21)33-2)16-23(28)26-25-15-18-9-11-19(12-10-18)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
InChIKeyFTUZFPVLCQZPHE-MFKUBSTISA-N
XLogP3.05
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6889634) is 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is FTUZFPVLCQZPHE-MFKUBSTISA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-17-7-13-20(14-8-17)34(31,32)27(21-5-3-4-6-22(21)33-2)16-23(28)26-25-15-18-9-11-19(12-10-18)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+.
What are the key properties of 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 481.53 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6889634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).