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

C20H20Cl4N2O2S — CID 55331402

IUPAC2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl4N2O2S/c1-11(14-5-3-12(21)9-16(14)23)25-20(28)18(7-8-29-2)26-19(27)15-6-4-13(22)10-17(15)24/h3-6,9-11,18H,7-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMEDRHRDBWUJXDO-UHFFFAOYSA-N
MW494.27 g/mol
LogP6.03
Rot. Bonds8

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

2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55331402) has the molecular formula C20H20Cl4N2O2S and a molecular weight of 494.27 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55331402
Molecular FormulaC20H20Cl4N2O2S
Molecular Weight494.27 g/mol
Exact Mass492.00
IUPAC Name2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl4N2O2S/c1-11(14-5-3-12(21)9-16(14)23)25-20(28)18(7-8-29-2)26-19(27)15-6-4-13(22)10-17(15)24/h3-6,9-11,18H,7-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMEDRHRDBWUJXDO-UHFFFAOYSA-N
XLogP6.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
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-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55331402) is 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MEDRHRDBWUJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl4N2O2S/c1-11(14-5-3-12(21)9-16(14)23)25-20(28)18(7-8-29-2)26-19(27)15-6-4-13(22)10-17(15)24/h3-6,9-11,18H,7-8H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 494.27 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).