3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide

C18H10F10N2O2S — CID 3271392

IUPAC3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H10F10N2O2S/c19-7-9(21)13(25)17(14(26)10(7)22)29-5(31)1-3-33-4-2-6(32)30-18-15(27)11(23)8(20)12(24)16(18)28/h1-4H2,(H,29,31)(H,30,32)
InChIKeyWOCMUOKDCAWOPQ-UHFFFAOYSA-N
MW508.34 g/mol
LogP5.17
Rot. Bonds8

About 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide

3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 3271392) has the molecular formula C18H10F10N2O2S and a molecular weight of 508.34 g/mol. Its IUPAC name is 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
PubChem CID3271392
Molecular FormulaC18H10F10N2O2S
Molecular Weight508.34 g/mol
Exact Mass508.03
IUPAC Name3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H10F10N2O2S/c19-7-9(21)13(25)17(14(26)10(7)22)29-5(31)1-3-33-4-2-6(32)30-18-15(27)11(23)8(20)12(24)16(18)28/h1-4H2,(H,29,31)(H,30,32)
InChIKeyWOCMUOKDCAWOPQ-UHFFFAOYSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The IUPAC name of 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 3271392) is 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide.
What is the SMILES notation for 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The canonical SMILES for 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide is O=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The InChIKey is WOCMUOKDCAWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F10N2O2S/c19-7-9(21)13(25)17(14(26)10(7)22)29-5(31)1-3-33-4-2-6(32)30-18-15(27)11(23)8(20)12(24)16(18)28/h1-4H2,(H,29,31)(H,30,32).
What are the key properties of 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 508.34 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(2,3,4,5,6-pentafluoroanilino)propyl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 3271392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).