2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide

C25H25ClFN3O4S — CID 126059261

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1/C=N\NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-3-34-24-10-5-4-7-19(24)15-28-29-25(31)17-30(16-21-22(26)8-6-9-23(21)27)35(32,33)20-13-11-18(2)12-14-20/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyISORKUQTOAFAPL-MBTHVWNTSA-N
MW518.01 g/mol
LogP4.53
Rot. Bonds10

About 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 126059261) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
PubChem CID126059261
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1/C=N\NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-3-34-24-10-5-4-7-19(24)15-28-29-25(31)17-30(16-21-22(26)8-6-9-23(21)27)35(32,33)20-13-11-18(2)12-14-20/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyISORKUQTOAFAPL-MBTHVWNTSA-N
XLogP4.53
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
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

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 126061723
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126072290
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126067077
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126062087
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4626601
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 25251468
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126128786
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126068222
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126058782
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 3750829
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126075784

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide (CID 126059261) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccccc1/C=N\NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ISORKUQTOAFAPL-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-3-34-24-10-5-4-7-19(24)15-28-29-25(31)17-30(16-21-22(26)8-6-9-23(21)27)35(32,33)20-13-11-18(2)12-14-20/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 518.01 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126059261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).