2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C20H23Cl2NOS — CID 99950892

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CSCc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C20H23Cl2NOS/c1-14(2)11-19(15-7-4-3-5-8-15)23-20(24)13-25-12-16-17(21)9-6-10-18(16)22/h3-10,14,19H,11-13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAVBOHHMIJMIBFY-IBGZPJMESA-N
MW396.38 g/mol
LogP6.13
Rot. Bonds8

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 99950892) has the molecular formula C20H23Cl2NOS and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID99950892
Molecular FormulaC20H23Cl2NOS
Molecular Weight396.38 g/mol
Exact Mass395.09
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CSCc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C20H23Cl2NOS/c1-14(2)11-19(15-7-4-3-5-8-15)23-20(24)13-25-12-16-17(21)9-6-10-18(16)22/h3-10,14,19H,11-13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAVBOHHMIJMIBFY-IBGZPJMESA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 94019796
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1-phenylpropyl)acetamide
CID 43877007
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28632916
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 30387665
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92646579
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
4-hydroxy-N-(3-methyl-1-phenylbutyl)pentanamide
CID 79201139
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28567054

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 99950892) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@H](NC(=O)CSCc1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is AVBOHHMIJMIBFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23Cl2NOS/c1-14(2)11-19(15-7-4-3-5-8-15)23-20(24)13-25-12-16-17(21)9-6-10-18(16)22/h3-10,14,19H,11-13H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 396.38 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 99950892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).