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

C18H18Cl2FNOS2 — CID 3734905

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1Cl)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18Cl2FNOS2/c19-15-5-2-1-4-13(15)10-25-12-18(23)22-8-9-24-11-14-16(20)6-3-7-17(14)21/h1-7H,8-12H2,(H,22,23)
InChIKeySJXGVDYNBXARML-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.42
Rot. Bonds9

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

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 3734905) has the molecular formula C18H18Cl2FNOS2 and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
PubChem CID3734905
Molecular FormulaC18H18Cl2FNOS2
Molecular Weight418.39 g/mol
Exact Mass417.02
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1Cl)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18Cl2FNOS2/c19-15-5-2-1-4-13(15)10-25-12-18(23)22-8-9-24-11-14-16(20)6-3-7-17(14)21/h1-7H,8-12H2,(H,22,23)
InChIKeySJXGVDYNBXARML-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.42
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-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
3-(2,4-dichlorophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2283517
2-((bis(4-chlorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76332747
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-phenylpropanamide
CID 2210668
3-(2-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2251340
3-(2-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2267239
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
3-[(3-chlorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 4219374
3-[(3-chlorobenzyl)thio]-N-(2-cyclohex-1-en-1-ylethyl)propanamide
CID 4219378
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}propanamide
CID 16034235

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (CID 3734905) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccccc1Cl)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is SJXGVDYNBXARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNOS2/c19-15-5-2-1-4-13(15)10-25-12-18(23)22-8-9-24-11-14-16(20)6-3-7-17(14)21/h1-7H,8-12H2,(H,22,23).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 418.39 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3734905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).