3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide

C21H28N2O4S — CID 129055214

IUPAC3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
SMILESCOc1ccc(C(NC(=O)CCO)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-27-17-9-5-15(6-10-17)20(23-19(25)13-14-24)21(26)22-16-7-11-18(12-8-16)28(2,3)4/h5-12,20,24H,13-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeySXYZBKKIQLCGDY-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.93
Rot. Bonds8

About 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide

3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide (PubChem CID 129055214) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
PubChem CID129055214
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
SMILESCOc1ccc(C(NC(=O)CCO)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-27-17-9-5-15(6-10-17)20(23-19(25)13-14-24)21(26)22-16-7-11-18(12-8-16)28(2,3)4/h5-12,20,24H,13-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeySXYZBKKIQLCGDY-UHFFFAOYSA-N
XLogP2.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055040
2-(4-methoxyphenyl)-2-[[2-(tetrazol-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129054930
2-(4-methoxyphenyl)-2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055039
2-[[2-(2-ethylimidazol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055226
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 129055060
2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
CID 121321347
3-amino-N-[2-(4-dimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-iminopropanamide
CID 174064367
N-[3-cyano-4-(trimethyl-λ4-sulfanyl)phenyl]-2-(4-methoxyphenyl)-2-[[2-(4-oxo-1-pyridinyl)acetyl]amino]acetamide
CID 129055227
N-(4-methoxyphenyl)-2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetamide
CID 3378615
2-[[2-(1-hydroxycyclopentyl)acetyl]amino]-2-(4-methoxyphenyl)-N-(4-trimethylsilylphenyl)acetamide
CID 154406834
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 129055111
N-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112998738

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide?
The IUPAC name of 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide (CID 129055214) is 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide.
What is the SMILES notation for 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide?
The canonical SMILES for 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide is COc1ccc(C(NC(=O)CCO)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1.
What is the InChIKey of 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide?
The InChIKey is SXYZBKKIQLCGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-27-17-9-5-15(6-10-17)20(23-19(25)13-14-24)21(26)22-16-7-11-18(12-8-16)28(2,3)4/h5-12,20,24H,13-14H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide?
3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide is sourced from PubChem (CID 129055214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).