(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C24H25N3O5S — CID 135885098

IUPAC(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(/C=N/NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C24H25N3O5S/c1-17-8-11-20(12-9-17)33(30,31)27-21(14-18-6-4-3-5-7-18)24(29)26-25-16-19-10-13-22(28)23(15-19)32-2/h3-13,15-16,21,27-28H,14H2,1-2H3,(H,26,29)/b25-16+/t21-/m0/s1
InChIKeyZDTSJBBWPPXYNU-HUXSYLCKSA-N
MW467.55 g/mol
LogP2.75
Rot. Bonds9

About (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 135885098) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID135885098
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(/C=N/NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C24H25N3O5S/c1-17-8-11-20(12-9-17)33(30,31)27-21(14-18-6-4-3-5-7-18)24(29)26-25-16-19-10-13-22(28)23(15-19)32-2/h3-13,15-16,21,27-28H,14H2,1-2H3,(H,26,29)/b25-16+/t21-/m0/s1
InChIKeyZDTSJBBWPPXYNU-HUXSYLCKSA-N
XLogP2.75
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

(2S)-N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-3-phenyl-2-(p-tolylsulfonylamino)propanamide
CID 44592524
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135520017
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168277832
3-(diethylsulfamoyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6900560
N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]-2-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}acetohydrazide
CID 135487267
4-hydroxy-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide
CID 54729974
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide
CID 135871344
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(octylsulfonylamino)acetamide
CID 162656418
2-(hexylsulfonylamino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 162672066
2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 135493661
[2-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazono]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 16075227
N'1,N'8-Bis(4-hydroxy-3-methoxybenzylidene)octanedihydrazide
CID 3787360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 135885098) is (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(/C=N/NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)ccc1O.
What is the InChIKey of (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is ZDTSJBBWPPXYNU-HUXSYLCKSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-17-8-11-20(12-9-17)33(30,31)27-21(14-18-6-4-3-5-7-18)24(29)26-25-16-19-10-13-22(28)23(15-19)32-2/h3-13,15-16,21,27-28H,14H2,1-2H3,(H,26,29)/b25-16+/t21-/m0/s1.
What are the key properties of (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 467.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 135885098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).