4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid

C25H24N4O7S — CID 6887227

IUPAC4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H24N4O7S/c1-17(30)27-20-7-13-23(14-8-20)37(34,35)29(21-9-11-22(36-2)12-10-21)16-24(31)28-26-15-18-3-5-19(6-4-18)25(32)33/h3-15H,16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b26-15+
InChIKeyFPIRECNRJXJKMP-CVKSISIWSA-N
MW524.56 g/mol
LogP2.70
Rot. Bonds10

About 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6887227) has the molecular formula C25H24N4O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6887227
Molecular FormulaC25H24N4O7S
Molecular Weight524.56 g/mol
Exact Mass524.14
IUPAC Name4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H24N4O7S/c1-17(30)27-20-7-13-23(14-8-20)37(34,35)29(21-9-11-22(36-2)12-10-21)16-24(31)28-26-15-18-3-5-19(6-4-18)25(32)33/h3-15H,16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b26-15+
InChIKeyFPIRECNRJXJKMP-CVKSISIWSA-N
XLogP2.70
TPSA154.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

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N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135520007
2-{(E)-[2-({(2-methoxyphenyl)[(4-methoxyphenyl)sulfonyl]amino}acetyl)hydrazinylidene]methyl}benzoic acid (non-preferred name)
CID 6891043
4-({2-[(2-Methoxy-phenyl)-(toluene-4-sulfonyl)-amino]-acetyl}-hydrazonomethyl)-benzoic acid
CID 6889634
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CID 9594208
N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 24981711
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6896036
2-[(E)-({2-[N-(2-Methoxy-5-methylphenyl)benzenesulfonamido]acetamido}imino)methyl]benzoic acid
CID 9677548
2-[4-[(4-methoxyphenyl)methyl]-1-oxophthalazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 118712716
ME 4-(2-((2-((4-Ethoxyanilino)carbonyl)anilino)(oxo)AC)carbohydrazonoyl)benzoate
CID 45054878
Methyl 4-((2-(2-((4-methoxyanilino)(oxo)acetyl)carbohydrazonoyl)phenoxy)methyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6887227) is 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is FPIRECNRJXJKMP-CVKSISIWSA-N. The full InChI is InChI=1S/C25H24N4O7S/c1-17(30)27-20-7-13-23(14-8-20)37(34,35)29(21-9-11-22(36-2)12-10-21)16-24(31)28-26-15-18-3-5-19(6-4-18)25(32)33/h3-15H,16H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b26-15+.
What are the key properties of 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 524.56 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6887227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).