N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide

C25H24N2O3S — CID 25263651

IUPACN-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-3-9-20(10-4-17)23(15-18-7-13-22(31-2)14-8-18)25(29)26-16-19-5-11-21(12-6-19)24(28)27-30/h3-15,30H,16H2,1-2H3,(H,26,29)(H,27,28)/b23-15+
InChIKeyYBBUTNCCBNQBFY-HZHRSRAPSA-N
MW432.55 g/mol
LogP4.69
Rot. Bonds7

About N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide

N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 25263651) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID25263651
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-3-9-20(10-4-17)23(15-18-7-13-22(31-2)14-8-18)25(29)26-16-19-5-11-21(12-6-19)24(28)27-30/h3-15,30H,16H2,1-2H3,(H,26,29)(H,27,28)/b23-15+
InChIKeyYBBUTNCCBNQBFY-HZHRSRAPSA-N
XLogP4.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-benzamide
CID 44475367
4-Cyano-N-{(3s)-3-(4-Fluorophenyl)-3-[4-(Methylsulfonyl)phenyl]propyl}benzamide
CID 16725330
N-benzyl-4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 167458918
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
CID 44475368
4-tert-butyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzamide
CID 137640822
N-[5-(hydroxyamino)-5-oxopentyl]-2-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 168298515
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)piperidine
CID 961997
N-(2-methylbenzyl)-2-(methylthio)benzamide
CID 2223490
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265
N-benzhydryl-N-methyl-2-methylsulfanylbenzamide
CID 4783727
N-hydroxy-4-[[(4-phenylbenzoyl)amino]methyl]benzamide
CID 10172225

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide (CID 25263651) is N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide is CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is YBBUTNCCBNQBFY-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-17-3-9-20(10-4-17)23(15-18-7-13-22(31-2)14-8-18)25(29)26-16-19-5-11-21(12-6-19)24(28)27-30/h3-15,30H,16H2,1-2H3,(H,26,29)(H,27,28)/b23-15+.
What are the key properties of N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 432.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 25263651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).