2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid

C23H22N4O7S — CID 6303778

IUPAC2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C\c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H22N4O7S/c1-15-7-9-19(16(2)11-15)26-35(32,33)18-8-10-20(21(12-18)27(30)31)25-24-13-17-5-3-4-6-22(17)34-14-23(28)29/h3-13,25-26H,14H2,1-2H3,(H,28,29)/b24-13-
InChIKeyKTRPQRRUSCXPIR-CFRMEGHHSA-N
MW498.52 g/mol
LogP3.92
Rot. Bonds10

About 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6303778) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6303778
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C\c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H22N4O7S/c1-15-7-9-19(16(2)11-15)26-35(32,33)18-8-10-20(21(12-18)27(30)31)25-24-13-17-5-3-4-6-22(17)34-14-23(28)29/h3-13,25-26H,14H2,1-2H3,(H,28,29)/b24-13-
InChIKeyKTRPQRRUSCXPIR-CFRMEGHHSA-N
XLogP3.92
TPSA160.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
N-[4-[(E)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991182
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4022308

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6303778) is 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(NS(=O)(=O)c2ccc(N/N=C\c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is KTRPQRRUSCXPIR-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-15-7-9-19(16(2)11-15)26-35(32,33)18-8-10-20(21(12-18)27(30)31)25-24-13-17-5-3-4-6-22(17)34-14-23(28)29/h3-13,25-26H,14H2,1-2H3,(H,28,29)/b24-13-.
What are the key properties of 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 498.52 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6303778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).