2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C18H13F7N2O2S — CID 22783012

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C18H13F7N2O2S/c1-7(30-10-5-3-9(4-6-10)26-8(2)28)17(29)27-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h3-7H,1-2H3,(H,26,28)(H,27,29)
InChIKeyGADAWHLHJFABBT-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.34
Rot. Bonds5

About 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 22783012) has the molecular formula C18H13F7N2O2S and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID22783012
Molecular FormulaC18H13F7N2O2S
Molecular Weight454.37 g/mol
Exact Mass454.06
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C18H13F7N2O2S/c1-7(30-10-5-3-9(4-6-10)26-8(2)28)17(29)27-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h3-7H,1-2H3,(H,26,28)(H,27,29)
InChIKeyGADAWHLHJFABBT-UHFFFAOYSA-N
XLogP5.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19712769
4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
CID 22786304
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22187937
2-(4-acetamidophenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55829286
2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895605
(2S)-N-(4-acetamidophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055622
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 21170650
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 8948623
2-(4-acetamidophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51235630
N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)propanamide
CID 42959299

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 22783012) is 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is CC(=O)Nc1ccc(SC(C)C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GADAWHLHJFABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N2O2S/c1-7(30-10-5-3-9(4-6-10)26-8(2)28)17(29)27-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h3-7H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 454.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22783012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).