2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C25H26ClN3O5S — CID 137065645

IUPAC2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C25H26ClN3O5S/c1-3-34-24-14-20(8-13-23(24)30)15-27-28-25(31)17-29(16-19-6-4-18(2)5-7-19)35(32,33)22-11-9-21(26)10-12-22/h4-15,30H,3,16-17H2,1-2H3,(H,28,31)/b27-15-
InChIKeyRQLVIUKYQOWOMF-DICXZTSXSA-N
MW516.02 g/mol
LogP4.09
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137065645) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137065645
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C25H26ClN3O5S/c1-3-34-24-14-20(8-13-23(24)30)15-27-28-25(31)17-29(16-19-6-4-18(2)5-7-19)35(32,33)22-11-9-21(26)10-12-22/h4-15,30H,3,16-17H2,1-2H3,(H,28,31)/b27-15-
InChIKeyRQLVIUKYQOWOMF-DICXZTSXSA-N
XLogP4.09
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126062054
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137168301
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126068787
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041
2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137085008
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076448
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4626601

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 137065645) is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is RQLVIUKYQOWOMF-DICXZTSXSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-3-34-24-14-20(8-13-23(24)30)15-27-28-25(31)17-29(16-19-6-4-18(2)5-7-19)35(32,33)22-11-9-21(26)10-12-22/h4-15,30H,3,16-17H2,1-2H3,(H,28,31)/b27-15-.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 516.02 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137065645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).