N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C22H25Cl2N3O4S — CID 42905370

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-27(13-19(28)26-21-16(23)9-6-10-17(21)24)22(30)18(11-12-32-2)25-20(29)14-31-15-7-4-3-5-8-15/h3-10,18H,11-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyFMPLDCSRNGSFLT-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.71
Rot. Bonds11

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 42905370) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID42905370
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-27(13-19(28)26-21-16(23)9-6-10-17(21)24)22(30)18(11-12-32-2)25-20(29)14-31-15-7-4-3-5-8-15/h3-10,18H,11-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyFMPLDCSRNGSFLT-UHFFFAOYSA-N
XLogP3.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 43025602
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55959590
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
N-(2,6-dichlorophenyl)-2-[methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]acetamide
CID 30754679
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 42905370) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is FMPLDCSRNGSFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-27(13-19(28)26-21-16(23)9-6-10-17(21)24)22(30)18(11-12-32-2)25-20(29)14-31-15-7-4-3-5-8-15/h3-10,18H,11-14H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 498.43 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 42905370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).