2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

C28H31ClFN3O5S — CID 126072290

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C28H31ClFN3O5S/c1-4-15-38-26-14-11-21(16-27(26)37-5-2)17-31-32-28(34)19-33(18-23-24(29)7-6-8-25(23)30)39(35,36)22-12-9-20(3)10-13-22/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,32,34)/b31-17-
InChIKeyGIFPWQOTKWYNOR-LJUMEUDFSA-N
MW576.09 g/mol
LogP5.32
Rot. Bonds13

About 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 126072290) has the molecular formula C28H31ClFN3O5S and a molecular weight of 576.09 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
PubChem CID126072290
Molecular FormulaC28H31ClFN3O5S
Molecular Weight576.09 g/mol
Exact Mass575.17
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C28H31ClFN3O5S/c1-4-15-38-26-14-11-21(16-27(26)37-5-2)17-31-32-28(34)19-33(18-23-24(29)7-6-8-25(23)30)39(35,36)22-12-9-20(3)10-13-22/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,32,34)/b31-17-
InChIKeyGIFPWQOTKWYNOR-LJUMEUDFSA-N
XLogP5.32
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 55.32
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-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126062054
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)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126059261
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126068787
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126128786
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 94838393
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126058782
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137065645
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126125719
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126063696
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (CID 126072290) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(/C=N\NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is GIFPWQOTKWYNOR-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H31ClFN3O5S/c1-4-15-38-26-14-11-21(16-27(26)37-5-2)17-31-32-28(34)19-33(18-23-24(29)7-6-8-25(23)30)39(35,36)22-12-9-20(3)10-13-22/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,32,34)/b31-17-.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 576.09 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126072290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).