2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C23H22ClN3O5S — CID 135438560

IUPAC2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN3O5S/c1-2-32-20-11-13-21(14-12-20)33(30,31)27(19-9-7-18(24)8-10-19)16-23(29)26-25-15-17-5-3-4-6-22(17)28/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15+
InChIKeyLJGXREKFTOOZBM-MFKUBSTISA-N
MW487.97 g/mol
LogP3.79
Rot. Bonds9

About 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135438560) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135438560
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN3O5S/c1-2-32-20-11-13-21(14-12-20)33(30,31)27(19-9-7-18(24)8-10-19)16-23(29)26-25-15-17-5-3-4-6-22(17)28/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15+
InChIKeyLJGXREKFTOOZBM-MFKUBSTISA-N
XLogP3.79
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-ethoxy-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}-N-(4-methylphenyl)benzenesulfonamide
CID 135475964
N''-(2-hydroxybenzylidene)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetohydrazide
CID 135537472
N-({N'-[(E)-(2-Hydroxyphenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methylphenyl)benzenesulfonamide
CID 135515655
2-(N-(3-chlorophenyl)phenylsulfonamido)-N''-(1-(2-hydroxyphenyl)ethylidene)acetohydrazide
CID 135644174
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-{2-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylene)hydrazino]-2-oxoethyl}benzenesulfonamide
CID 6876704
N-{2-[(2E)-2-(2-aminobenzylidene)hydrazino]-2-oxoethyl}-4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 11626867
N-{2-{(E)-[2-(2-{[(4-ethoxyphenyl)sulfonyl]-4-methylanilino}acetyl)hydrazono]methyl}phenyl)acetamide
CID 11641980
N-(2-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-2-oxoethyl)-4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 135399808
N-(2-{2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 135505684
N-({N'-[(E)-(2-Methoxyphenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methylphenyl)benzenesulfonamide
CID 6895972
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6896036
2-{4-[2-({[(4-Methoxyphenyl)sulfonyl]anilino}acetyl)carbohydrazonoyl]phenoxy}acetamide
CID 9643154

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135438560) is 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is LJGXREKFTOOZBM-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-2-32-20-11-13-21(14-12-20)33(30,31)27(19-9-7-18(24)8-10-19)16-23(29)26-25-15-17-5-3-4-6-22(17)28/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15+.
What are the key properties of 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 487.97 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).