methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate

C25H23Cl2N3O5S — CID 126019406

IUPACmethyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C25H23Cl2N3O5S/c1-35-25(32)20-9-7-19(8-10-20)16-28-29-24(31)17-30(14-13-18-5-3-2-4-6-18)36(33,34)23-15-21(26)11-12-22(23)27/h2-12,15-16H,13-14,17H2,1H3,(H,29,31)/b28-16-
InChIKeyLCQGYJIURLUWKN-NTFVMDSBSA-N
MW548.45 g/mol
LogP4.16
Rot. Bonds10

About methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 126019406) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID126019406
Molecular FormulaC25H23Cl2N3O5S
Molecular Weight548.45 g/mol
Exact Mass547.07
IUPAC Namemethyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C25H23Cl2N3O5S/c1-35-25(32)20-9-7-19(8-10-20)16-28-29-24(31)17-30(14-13-18-5-3-2-4-6-18)36(33,34)23-15-21(26)11-12-22(23)27/h2-12,15-16H,13-14,17H2,1H3,(H,29,31)/b28-16-
InChIKeyLCQGYJIURLUWKN-NTFVMDSBSA-N
XLogP4.16
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.16
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'}

Analyze methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 126375515
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126022767
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124
N-(2,5-dichlorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126016543
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92511280
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126116889
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126015329
N-(3,5-dichlorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126020917
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126010989
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 126022251
N-(4-bromophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126016058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate (CID 126019406) is methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is LCQGYJIURLUWKN-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-35-25(32)20-9-7-19(8-10-20)16-28-29-24(31)17-30(14-13-18-5-3-2-4-6-18)36(33,34)23-15-21(26)11-12-22(23)27/h2-12,15-16H,13-14,17H2,1H3,(H,29,31)/b28-16-.
What are the key properties of methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 548.45 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 126019406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).