N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide

C17H17ClFNOS — CID 961833

IUPACN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFNOS/c1-20(10-13-6-3-2-4-7-13)17(21)12-22-11-14-15(18)8-5-9-16(14)19/h2-9H,10-12H2,1H3
InChIKeyVRJFXUNINSVQLK-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.37
Rot. Bonds6

About N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide

N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide (PubChem CID 961833) has the molecular formula C17H17ClFNOS and a molecular weight of 337.85 g/mol. Its IUPAC name is N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
PubChem CID961833
Molecular FormulaC17H17ClFNOS
Molecular Weight337.85 g/mol
Exact Mass337.07
IUPAC NameN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFNOS/c1-20(10-13-6-3-2-4-7-13)17(21)12-22-11-14-15(18)8-5-9-16(14)19/h2-9H,10-12H2,1H3
InChIKeyVRJFXUNINSVQLK-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 112776875
2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617392
2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132717106
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256579
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132619722
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512876
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100692187
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653343
(2S)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653355
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201487
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide (CID 961833) is N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide?
The InChIKey is VRJFXUNINSVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNOS/c1-20(10-13-6-3-2-4-7-13)17(21)12-22-11-14-15(18)8-5-9-16(14)19/h2-9H,10-12H2,1H3.
What are the key properties of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide?
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide has a molecular weight of 337.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).