N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide

C18H18Cl2FNOS2 — CID 126031261

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18Cl2FNOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23)
InChIKeyNGFYZQMOJFUZRQ-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.66
Rot. Bonds9

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 126031261) 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]-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID126031261
Molecular FormulaC18H18Cl2FNOS2
Molecular Weight418.39 g/mol
Exact Mass417.02
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18Cl2FNOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23)
InChIKeyNGFYZQMOJFUZRQ-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
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

3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide
CID 126035220
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-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
CID 9181230
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 3899059
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 2208014
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964688

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide (CID 126031261) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(Cl)cc1)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is NGFYZQMOJFUZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNOS2/c19-13-4-6-14(7-5-13)25-10-8-18(23)22-9-11-24-12-15-16(20)2-1-3-17(15)21/h1-7H,8-12H2,(H,22,23).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 418.39 g/mol, XLogP of 5.66, 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]-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 126031261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).