2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C20H24N4O6S — CID 136793444

IUPAC2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O
InChIInChI=1S/C20H24N4O6S/c1-4-30-19-11-15(5-10-18(19)26)12-21-23-20(27)13-24(3)31(28,29)17-8-6-16(7-9-17)22-14(2)25/h5-12,26H,4,13H2,1-3H3,(H,22,25)(H,23,27)/b21-12-
InChIKeyJQJIBNKRNIGBBX-MTJSOVHGSA-N
MW448.50 g/mol
LogP1.52
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136793444) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136793444
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O
InChIInChI=1S/C20H24N4O6S/c1-4-30-19-11-15(5-10-18(19)26)12-21-23-20(27)13-24(3)31(28,29)17-8-6-16(7-9-17)22-14(2)25/h5-12,26H,4,13H2,1-3H3,(H,22,25)(H,23,27)/b21-12-
InChIKeyJQJIBNKRNIGBBX-MTJSOVHGSA-N
XLogP1.52
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135816226
methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 92513082
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135679438
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137065645

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 136793444) is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is JQJIBNKRNIGBBX-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-4-30-19-11-15(5-10-18(19)26)12-21-23-20(27)13-24(3)31(28,29)17-8-6-16(7-9-17)22-14(2)25/h5-12,26H,4,13H2,1-3H3,(H,22,25)(H,23,27)/b21-12-.
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 448.50 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136793444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).