2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C24H22ClN3O6S — CID 92649444

IUPAC2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-35(32,33)28(15-18-2-8-20(25)9-3-18)21-10-6-19(7-11-21)24(31)27-26-14-17-4-12-22(13-5-17)34-16-23(29)30/h2-14H,15-16H2,1H3,(H,27,31)(H,29,30)/b26-14-
InChIKeyOSXZRIMEHXFAID-WGARJPEWSA-N
MW515.98 g/mol
LogP3.53
Rot. Bonds10

About 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 92649444) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID92649444
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC Name2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-35(32,33)28(15-18-2-8-20(25)9-3-18)21-10-6-19(7-11-21)24(31)27-26-14-17-4-12-22(13-5-17)34-16-23(29)30/h2-14H,15-16H2,1H3,(H,27,31)(H,29,30)/b26-14-
InChIKeyOSXZRIMEHXFAID-WGARJPEWSA-N
XLogP3.53
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 126031440
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 92649444) is 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is OSXZRIMEHXFAID-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-35(32,33)28(15-18-2-8-20(25)9-3-18)21-10-6-19(7-11-21)24(31)27-26-14-17-4-12-22(13-5-17)34-16-23(29)30/h2-14H,15-16H2,1H3,(H,27,31)(H,29,30)/b26-14-.
What are the key properties of 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 515.98 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 92649444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).