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

C18H18ClF2NOS2 — CID 43909135

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClF2NOS2/c19-16-2-1-3-17(21)15(16)11-24-9-8-22-18(23)12-25-10-13-4-6-14(20)7-5-13/h1-7H,8-12H2,(H,22,23)
InChIKeyMRHIWYUVHGKGFF-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.90
Rot. Bonds9

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

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 43909135) has the molecular formula C18H18ClF2NOS2 and a molecular weight of 401.93 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
PubChem CID43909135
Molecular FormulaC18H18ClF2NOS2
Molecular Weight401.93 g/mol
Exact Mass401.05
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClF2NOS2/c19-16-2-1-3-17(21)15(16)11-24-9-8-22-18(23)12-25-10-13-4-6-14(20)7-5-13/h1-7H,8-12H2,(H,22,23)
InChIKeyMRHIWYUVHGKGFF-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide (CID 43909135) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(F)cc1)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is MRHIWYUVHGKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NOS2/c19-16-2-1-3-17(21)15(16)11-24-9-8-22-18(23)12-25-10-13-4-6-14(20)7-5-13/h1-7H,8-12H2,(H,22,23).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 401.93 g/mol, XLogP of 4.90, 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-[(4-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 43909135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).