2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide

C23H28Cl2N2O2S — CID 132721655

IUPAC2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-8-6-5-7-9-18)22(28)15-30-14-19-10-11-20(24)21(25)12-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)
InChIKeyDUNDYLWYKJGUKW-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.56
Rot. Bonds10

About 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide

2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132721655) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID132721655
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-8-6-5-7-9-18)22(28)15-30-14-19-10-11-20(24)21(25)12-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)
InChIKeyDUNDYLWYKJGUKW-UHFFFAOYSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100566268
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132725448
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100557824
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132946519
2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132712284
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725398
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676936

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide (CID 132721655) is 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is DUNDYLWYKJGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-8-6-5-7-9-18)22(28)15-30-14-19-10-11-20(24)21(25)12-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29).
What are the key properties of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide?
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 467.46 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).