2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C23H21N3O7S — CID 6893281

IUPAC2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C23H21N3O7S/c1-32-21-8-3-2-7-20(21)26-34(30,31)19-6-4-5-17(13-19)23(29)25-24-14-16-9-11-18(12-10-16)33-15-22(27)28/h2-14,26H,15H2,1H3,(H,25,29)(H,27,28)/b24-14+
InChIKeyWDWKKZPCBHQRKS-ZVHZXABRSA-N
MW483.50 g/mol
LogP2.72
Rot. Bonds10

About 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6893281) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6893281
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C23H21N3O7S/c1-32-21-8-3-2-7-20(21)26-34(30,31)19-6-4-5-17(13-19)23(29)25-24-14-16-9-11-18(12-10-16)33-15-22(27)28/h2-14,26H,15H2,1H3,(H,25,29)(H,27,28)/b24-14+
InChIKeyWDWKKZPCBHQRKS-ZVHZXABRSA-N
XLogP2.72
TPSA143.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6893281) is 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is WDWKKZPCBHQRKS-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-32-21-8-3-2-7-20(21)26-34(30,31)19-6-4-5-17(13-19)23(29)25-24-14-16-9-11-18(12-10-16)33-15-22(27)28/h2-14,26H,15H2,1H3,(H,25,29)(H,27,28)/b24-14+.
What are the key properties of 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 483.50 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).