2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide

C18H16F8N2O3S — CID 121360407

IUPAC2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
SMILESCc1ccc(NC(=O)C(C)(COc2cccc(S(F)(F)(F)(F)F)c2)N=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F8N2O3S/c1-11-6-7-12(8-15(11)18(19,20)21)27-16(29)17(2,28-30)10-31-13-4-3-5-14(9-13)32(22,23,24,25)26/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyGADWJAMROJYUJG-UHFFFAOYSA-N
MW492.39 g/mol
LogP7.21
Rot. Bonds7

About 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide

2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide (PubChem CID 121360407) has the molecular formula C18H16F8N2O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
PubChem CID121360407
Molecular FormulaC18H16F8N2O3S
Molecular Weight492.39 g/mol
Exact Mass492.08
IUPAC Name2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
SMILESCc1ccc(NC(=O)C(C)(COc2cccc(S(F)(F)(F)(F)F)c2)N=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F8N2O3S/c1-11-6-7-12(8-15(11)18(19,20)21)27-16(29)17(2,28-30)10-31-13-4-3-5-14(9-13)32(22,23,24,25)26/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyGADWJAMROJYUJG-UHFFFAOYSA-N
XLogP7.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide (CID 121360407) is 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide is Cc1ccc(NC(=O)C(C)(COc2cccc(S(F)(F)(F)(F)F)c2)N=O)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?
The InChIKey is GADWJAMROJYUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F8N2O3S/c1-11-6-7-12(8-15(11)18(19,20)21)27-16(29)17(2,28-30)10-31-13-4-3-5-14(9-13)32(22,23,24,25)26/h3-9H,10H2,1-2H3,(H,27,29).
What are the key properties of 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide?
2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide has a molecular weight of 492.39 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-nitroso-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide is sourced from PubChem (CID 121360407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).