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

C24H23N3O7S — CID 6891043

IUPAC2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-18-11-13-19(14-12-18)35(31,32)27(21-9-5-6-10-22(21)34-2)16-23(28)26-25-15-17-7-3-4-8-20(17)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
InChIKeyFCEXQKOHNFCCEF-MFKUBSTISA-N
MW497.53 g/mol
LogP2.75
Rot. Bonds10

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

2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6891043) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6891043
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-18-11-13-19(14-12-18)35(31,32)27(21-9-5-6-10-22(21)34-2)16-23(28)26-25-15-17-7-3-4-8-20(17)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
InChIKeyFCEXQKOHNFCCEF-MFKUBSTISA-N
XLogP2.75
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6891043) is 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1.
What is the InChIKey of 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is FCEXQKOHNFCCEF-MFKUBSTISA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-33-18-11-13-19(14-12-18)35(31,32)27(21-9-5-6-10-22(21)34-2)16-23(28)26-25-15-17-7-3-4-8-20(17)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+.
What are the key properties of 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 497.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6891043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).