2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C13H16Cl2N2O3S — CID 51279322

IUPAC2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-17-13(19)11(5-6-21-2)16-12(18)9-4-3-8(14)7-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyIRYOYJGUFUIXAY-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.52
Rot. Bonds7

About 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 51279322) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID51279322
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-17-13(19)11(5-6-21-2)16-12(18)9-4-3-8(14)7-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyIRYOYJGUFUIXAY-UHFFFAOYSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216
(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
2,4-dichloro-N-[1-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620504
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 51279322) is 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CONC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is IRYOYJGUFUIXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-20-17-13(19)11(5-6-21-2)16-12(18)9-4-3-8(14)7-10(9)15/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 351.26 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).