2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C19H21ClFNOS2 — CID 3899059

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H21ClFNOS2/c1-14-5-7-15(8-6-14)11-24-10-9-22-19(23)13-25-12-16-17(20)3-2-4-18(16)21/h2-8H,9-13H2,1H3,(H,22,23)
InChIKeyDKJQTPLJQWZEMU-UHFFFAOYSA-N
MW397.97 g/mol
LogP5.07
Rot. Bonds9

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 3899059) has the molecular formula C19H21ClFNOS2 and a molecular weight of 397.97 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID3899059
Molecular FormulaC19H21ClFNOS2
Molecular Weight397.97 g/mol
Exact Mass397.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H21ClFNOS2/c1-14-5-7-15(8-6-14)11-24-10-9-22-19(23)13-25-12-16-17(20)3-2-4-18(16)21/h2-8H,9-13H2,1H3,(H,22,23)
InChIKeyDKJQTPLJQWZEMU-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964688
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 94726162
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2177503
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 2301974
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2243188
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 3899059) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(CSCCNC(=O)CSCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is DKJQTPLJQWZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNOS2/c1-14-5-7-15(8-6-14)11-24-10-9-22-19(23)13-25-12-16-17(20)3-2-4-18(16)21/h2-8H,9-13H2,1H3,(H,22,23).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 397.97 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 3899059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).