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

C25H25ClFN3O4S — CID 126061723

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-3-34-20-11-9-19(10-12-20)15-28-29-25(31)17-30(16-22-23(26)5-4-6-24(22)27)35(32,33)21-13-7-18(2)8-14-21/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyDUSAELTXRZAUNP-MBTHVWNTSA-N
MW518.01 g/mol
LogP4.53
Rot. Bonds10

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

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 126061723) 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)-(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
PubChem CID126061723
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-3-34-20-11-9-19(10-12-20)15-28-29-25(31)17-30(16-22-23(26)5-4-6-24(22)27)35(32,33)21-13-7-18(2)8-14-21/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyDUSAELTXRZAUNP-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-ethylphenyl)methylideneamino]acetamide
CID 126128786
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-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126059261
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126125719
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126058782
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126063696
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126068222
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126068183
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126057846
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126017983
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126078310

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide (CID 126061723) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is DUSAELTXRZAUNP-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-3-34-20-11-9-19(10-12-20)15-28-29-25(31)17-30(16-22-23(26)5-4-6-24(22)27)35(32,33)21-13-7-18(2)8-14-21/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)-(4-ethoxyphenyl)methylideneamino]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-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)-(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126061723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).