4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid

C24H22ClN3O5S — CID 126069699

IUPAC4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-17-4-2-3-5-20(17)15-28(34(32,33)22-12-10-21(25)11-13-22)16-23(29)27-26-14-18-6-8-19(9-7-18)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-
InChIKeyKLYZWIGDVJQTLZ-WGARJPEWSA-N
MW499.98 g/mol
LogP3.69
Rot. Bonds9

About 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126069699) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126069699
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-17-4-2-3-5-20(17)15-28(34(32,33)22-12-10-21(25)11-13-22)16-23(29)27-26-14-18-6-8-19(9-7-18)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-
InChIKeyKLYZWIGDVJQTLZ-WGARJPEWSA-N
XLogP3.69
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
CID 126069331
4-[(Z)-[[2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6139507
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126071316
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076448
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126078159
N-[(Z)-benzylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126067440
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126078310
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076470
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 126069699) is 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccccc1CN(CC(=O)N/N=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KLYZWIGDVJQTLZ-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-17-4-2-3-5-20(17)15-28(34(32,33)22-12-10-21(25)11-13-22)16-23(29)27-26-14-18-6-8-19(9-7-18)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-.
What are the key properties of 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 499.98 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).