2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C23H27Cl2N3O3S — CID 167968071

IUPAC2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2N3O3S/c1-4-15-7-5-6-8-19(15)26-21(29)14-28(2)23(31)20(11-12-32-3)27-22(30)17-10-9-16(24)13-18(17)25/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyCHCZDDDOVYLQSD-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.50
Rot. Bonds10

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

2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 167968071) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID167968071
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC Name2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2N3O3S/c1-4-15-7-5-6-8-19(15)26-21(29)14-28(2)23(31)20(11-12-32-3)27-22(30)17-10-9-16(24)13-18(17)25/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyCHCZDDDOVYLQSD-UHFFFAOYSA-N
XLogP4.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[4-methyl-1-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]benzamide
CID 55330567
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560
2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55959590
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2536523
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-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 167968071) is 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCc1ccccc1NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is CHCZDDDOVYLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c1-4-15-7-5-6-8-19(15)26-21(29)14-28(2)23(31)20(11-12-32-3)27-22(30)17-10-9-16(24)13-18(17)25/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 496.46 g/mol, XLogP of 4.50, 10 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-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 167968071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).