2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide

C20H23ClFNO2S — CID 133163121

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
SMILESCc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1C
InChIInChI=1S/C20H23ClFNO2S/c1-13-4-7-18(8-14(13)2)25-10-15(3)23-20(24)12-26-11-16-5-6-17(21)9-19(16)22/h4-9,15H,10-12H2,1-3H3,(H,23,24)
InChIKeyHHIUMCCXJGMCNZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.91
Rot. Bonds8

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide (PubChem CID 133163121) has the molecular formula C20H23ClFNO2S and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
PubChem CID133163121
Molecular FormulaC20H23ClFNO2S
Molecular Weight395.93 g/mol
Exact Mass395.11
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
SMILESCc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1C
InChIInChI=1S/C20H23ClFNO2S/c1-13-4-7-18(8-14(13)2)25-10-15(3)23-20(24)12-26-11-16-5-6-17(21)9-19(16)22/h4-9,15H,10-12H2,1-3H3,(H,23,24)
InChIKeyHHIUMCCXJGMCNZ-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133159996
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-(3-chlorophenyl)-N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
CID 100767509
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
N-[1-(3,4-dimethylphenoxy)propan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 133262161
2-[(2-fluorophenyl)methylsulfanyl]-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132654565
N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)propanamide
CID 100692631
N-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)propanamide
CID 133210666
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide
CID 133184574
N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-2,2-dimethylpropanamide
CID 100760780
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide (CID 133163121) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide is Cc1ccc(OCC(C)NC(=O)CSCc2ccc(Cl)cc2F)cc1C.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide?
The InChIKey is HHIUMCCXJGMCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2S/c1-13-4-7-18(8-14(13)2)25-10-15(3)23-20(24)12-26-11-16-5-6-17(21)9-19(16)22/h4-9,15H,10-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide has a molecular weight of 395.93 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]acetamide is sourced from PubChem (CID 133163121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).