methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate

C24H22ClN3O5S — CID 94847124

IUPACmethyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-33-24(30)20-9-7-18(8-10-20)15-26-27-23(29)17-28(16-19-5-3-2-4-6-19)34(31,32)22-13-11-21(25)12-14-22/h2-15H,16-17H2,1H3,(H,27,29)/b26-15-
InChIKeyNMYINCVZFDRZKJ-YSMPRRRNSA-N
MW499.98 g/mol
LogP3.47
Rot. Bonds9

About methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 94847124) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID94847124
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Namemethyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-33-24(30)20-9-7-18(8-10-20)15-26-27-23(29)17-28(16-19-5-3-2-4-6-19)34(31,32)22-13-11-21(25)12-14-22/h2-15H,16-17H2,1H3,(H,27,29)/b26-15-
InChIKeyNMYINCVZFDRZKJ-YSMPRRRNSA-N
XLogP3.47
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126069699
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
4-[(Z)-[[2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6139507
methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 126019406
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126123534
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126067540
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126067339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate (CID 94847124) is methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is NMYINCVZFDRZKJ-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-33-24(30)20-9-7-18(8-10-20)15-26-27-23(29)17-28(16-19-5-3-2-4-6-19)34(31,32)22-13-11-21(25)12-14-22/h2-15H,16-17H2,1H3,(H,27,29)/b26-15-.
What are the key properties of methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 499.98 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 94847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).