2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide

C16H14ClF2NOS — CID 42942830

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(C(=O)NC1=CC=CC=C1F)SCC2=C(C=C(C=C2)F)Cl
InChIInChI=1S/C16H14ClF2NOS/c1-10(16(21)20-15-5-3-2-4-14(15)19)22-9-11-6-7-12(18)8-13(11)17/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyWNXMAYKISWLWPC-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.50
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 42942830) has the molecular formula C16H14ClF2NOS and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID42942830
Molecular FormulaC16H14ClF2NOS
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(C(=O)NC1=CC=CC=C1F)SCC2=C(C=C(C=C2)F)Cl
InChIInChI=1S/C16H14ClF2NOS/c1-10(16(21)20-15-5-3-2-4-14(15)19)22-9-11-6-7-12(18)8-13(11)17/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyWNXMAYKISWLWPC-UHFFFAOYSA-N
XLogP4.50
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cgp 37157
CID 2688
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N-(2-fluorophenyl)-2-[(2-methylbenzyl)thio]acetamide
CID 882943
N-(2-fluorophenyl)-2-[(4-methylbenzyl)thio]acetamide
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N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 894235
1-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-phenylurea
CID 2177821
2-Benzylsulfanyl-N-p-tolyl-propionamide
CID 2888981
2-(benzylsulfanyl)-N-(2-fluorophenyl)propanamide
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2-(benzylthio)-N-(4-fluorophenyl)propanamide
CID 2899728

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide (CID 42942830) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide is CC(C(=O)NC1=CC=CC=C1F)SCC2=C(C=C(C=C2)F)Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is WNXMAYKISWLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NOS/c1-10(16(21)20-15-5-3-2-4-14(15)19)22-9-11-6-7-12(18)8-13(11)17/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 341.80 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 42942830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).