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

C22H20N4O8S — CID 6283371

IUPAC2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C22H20N4O8S/c1-33-18-9-6-16(7-10-18)25-35(31,32)21-12-17(26(29)30)8-11-19(21)24-23-13-15-4-2-3-5-20(15)34-14-22(27)28/h2-13,24-25H,14H2,1H3,(H,27,28)/b23-13-
InChIKeyPCSHDEJXEHLSFX-QRVIBDJDSA-N
MW500.49 g/mol
LogP3.31
Rot. Bonds11

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

2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6283371) has the molecular formula C22H20N4O8S and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6283371
Molecular FormulaC22H20N4O8S
Molecular Weight500.49 g/mol
Exact Mass500.10
IUPAC Name2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C22H20N4O8S/c1-33-18-9-6-16(7-10-18)25-35(31,32)21-12-17(26(29)30)8-11-19(21)24-23-13-15-4-2-3-5-20(15)34-14-22(27)28/h2-13,24-25H,14H2,1H3,(H,27,28)/b23-13-
InChIKeyPCSHDEJXEHLSFX-QRVIBDJDSA-N
XLogP3.31
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
N-(4-methoxyphenyl)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18283507
N-(4-methoxyphenyl)-2-[2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3492789
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135684837
2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3394807
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6115600
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18224948
N-(4-methoxyphenyl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42991074
[4-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 6005718
N-(4-methoxyphenyl)-5-nitro-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6304428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6283371) is 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is PCSHDEJXEHLSFX-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H20N4O8S/c1-33-18-9-6-16(7-10-18)25-35(31,32)21-12-17(26(29)30)8-11-19(21)24-23-13-15-4-2-3-5-20(15)34-14-22(27)28/h2-13,24-25H,14H2,1H3,(H,27,28)/b23-13-.
What are the key properties of 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 500.49 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6283371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).