2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C19H23N3O5S — CID 137085008

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C19H23N3O5S/c1-3-27-18-11-16(9-10-17(18)23)12-20-21-19(24)14-22(28(2,25)26)13-15-7-5-4-6-8-15/h4-12,23H,3,13-14H2,1-2H3,(H,21,24)/b20-12-
InChIKeyZLEBOQNPZJHOAD-NDENLUEZSA-N
MW405.48 g/mol
LogP1.70
Rot. Bonds9

About 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137085008) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137085008
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C19H23N3O5S/c1-3-27-18-11-16(9-10-17(18)23)12-20-21-19(24)14-22(28(2,25)26)13-15-7-5-4-6-8-15/h4-12,23H,3,13-14H2,1-2H3,(H,21,24)/b20-12-
InChIKeyZLEBOQNPZJHOAD-NDENLUEZSA-N
XLogP1.70
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.70
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
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 135842449
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137065645
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126116889
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136793444
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 137085008) is 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)ccc1O.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ZLEBOQNPZJHOAD-NDENLUEZSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-27-18-11-16(9-10-17(18)23)12-20-21-19(24)14-22(28(2,25)26)13-15-7-5-4-6-8-15/h4-12,23H,3,13-14H2,1-2H3,(H,21,24)/b20-12-.
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 405.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137085008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).