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

C22H26Cl2N2O4S — CID 55948560

IUPAC2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1OCCN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4S/c1-26(11-12-30-20-7-5-4-6-19(20)29-2)22(28)18(10-13-31-3)25-21(27)16-9-8-15(23)14-17(16)24/h4-9,14,18H,10-13H2,1-3H3,(H,25,27)
InChIKeyFBYXMMSFQSLMLB-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.39
Rot. Bonds11

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

2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55948560) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55948560
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1OCCN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4S/c1-26(11-12-30-20-7-5-4-6-19(20)29-2)22(28)18(10-13-31-3)25-21(27)16-9-8-15(23)14-17(16)24/h4-9,14,18H,10-13H2,1-3H3,(H,25,27)
InChIKeyFBYXMMSFQSLMLB-UHFFFAOYSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46637868
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 167968071
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
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
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55948560) is 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ccccc1OCCN(C)C(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FBYXMMSFQSLMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-26(11-12-30-20-7-5-4-6-19(20)29-2)22(28)18(10-13-31-3)25-21(27)16-9-8-15(23)14-17(16)24/h4-9,14,18H,10-13H2,1-3H3,(H,25,27).
What are the key properties of 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 485.43 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55948560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).