2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide

C23H28Cl2N2O2S — CID 132676899

IUPAC2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-21(23(29)26-5-2)27(13-17-9-7-6-8-16(17)3)22(28)15-30-14-18-10-11-19(24)12-20(18)25/h6-12,21H,4-5,13-15H2,1-3H3,(H,26,29)
InChIKeyVAULQMUZFSIOFJ-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.48
Rot. Bonds10

About 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132676899) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132676899
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-21(23(29)26-5-2)27(13-17-9-7-6-8-16(17)3)22(28)15-30-14-18-10-11-19(24)12-20(18)25/h6-12,21H,4-5,13-15H2,1-3H3,(H,26,29)
InChIKeyVAULQMUZFSIOFJ-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132669765
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132946130
2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132678103
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132683393
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132676901
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132671814
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100673430
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132676899) is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is VAULQMUZFSIOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-4-21(23(29)26-5-2)27(13-17-9-7-6-8-16(17)3)22(28)15-30-14-18-10-11-19(24)12-20(18)25/h6-12,21H,4-5,13-15H2,1-3H3,(H,26,29).
What are the key properties of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 467.46 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132676899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).