N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C30H28N2O3S — CID 23099727

IUPACN-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(C)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-3-35-26-16-12-24(13-17-26)32-30(34)28(22-9-5-4-6-10-22)36-27-18-14-25(15-19-27)31-29(33)23-11-7-8-21(2)20-23/h4-20,28H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyMFYSVKHWBHNGLJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.12
Rot. Bonds9

About N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 23099727) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID23099727
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(C)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-3-35-26-16-12-24(13-17-26)32-30(34)28(22-9-5-4-6-10-22)36-27-18-14-25(15-19-27)31-29(33)23-11-7-8-21(2)20-23/h4-20,28H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyMFYSVKHWBHNGLJ-UHFFFAOYSA-N
XLogP7.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189955
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785382
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21171276

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 23099727) is N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is CCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc(C)c3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is MFYSVKHWBHNGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-3-35-26-16-12-24(13-17-26)32-30(34)28(22-9-5-4-6-10-22)36-27-18-14-25(15-19-27)31-29(33)23-11-7-8-21(2)20-23/h4-20,28H,3H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 496.63 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 23099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).