N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide

C15H14F3NO2S2 — CID 22829750

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO2S2/c16-15(17,18)23-13-5-3-11(4-6-13)14(20)19-7-9-22-10-12-2-1-8-21-12/h1-6,8H,7,9-10H2,(H,19,20)
InChIKeyWVNKZMZIVBBRMF-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.55
Rot. Bonds7

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 22829750) has the molecular formula C15H14F3NO2S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID22829750
Molecular FormulaC15H14F3NO2S2
Molecular Weight361.41 g/mol
Exact Mass361.04
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO2S2/c16-15(17,18)23-13-5-3-11(4-6-13)14(20)19-7-9-22-10-12-2-1-8-21-12/h1-6,8H,7,9-10H2,(H,19,20)
InChIKeyWVNKZMZIVBBRMF-UHFFFAOYSA-N
XLogP4.55
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide (CID 22829750) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide is O=C(NCCSCc1ccco1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is WVNKZMZIVBBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S2/c16-15(17,18)23-13-5-3-11(4-6-13)14(20)19-7-9-22-10-12-2-1-8-21-12/h1-6,8H,7,9-10H2,(H,19,20).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 361.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 22829750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).