N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide

C19H23N3O5S — CID 135842449

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C19H23N3O5S/c1-27-18-12-16(8-9-17(18)23)13-20-21-19(24)14-22(28(2,25)26)11-10-15-6-4-3-5-7-15/h3-9,12-13,23H,10-11,14H2,1-2H3,(H,21,24)/b20-13+
InChIKeyZEWBZXOZGMFMHX-DEDYPNTBSA-N
MW405.48 g/mol
LogP1.36
Rot. Bonds9

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide (PubChem CID 135842449) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
PubChem CID135842449
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C19H23N3O5S/c1-27-18-12-16(8-9-17(18)23)13-20-21-19(24)14-22(28(2,25)26)11-10-15-6-4-3-5-7-15/h3-9,12-13,23H,10-11,14H2,1-2H3,(H,21,24)/b20-13+
InChIKeyZEWBZXOZGMFMHX-DEDYPNTBSA-N
XLogP1.36
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 ≤ 51.36
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-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324
2-[benzyl(methylsulfonyl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137085008
N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 3900698
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4045185
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 92511756
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6182027
2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137122263
N-(2-methoxy-5-methylphenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7354164
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137124974
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide (CID 135842449) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide is COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The InChIKey is ZEWBZXOZGMFMHX-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-27-18-12-16(8-9-17(18)23)13-20-21-19(24)14-22(28(2,25)26)11-10-15-6-4-3-5-7-15/h3-9,12-13,23H,10-11,14H2,1-2H3,(H,21,24)/b20-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide has a molecular weight of 405.48 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 135842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).