N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C16H13F5N2OS — CID 4600213

IUPACN-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5N2OS/c17-11-12(18)14(20)16(15(21)13(11)19)23-10(24)5-8-25-7-4-9-3-1-2-6-22-9/h1-3,6H,4-5,7-8H2,(H,23,24)
InChIKeyBZCQIAQWGOFEPY-UHFFFAOYSA-N
MW376.35 g/mol
LogP4.08
Rot. Bonds7

About N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 4600213) has the molecular formula C16H13F5N2OS and a molecular weight of 376.35 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID4600213
Molecular FormulaC16H13F5N2OS
Molecular Weight376.35 g/mol
Exact Mass376.07
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5N2OS/c17-11-12(18)14(20)16(15(21)13(11)19)23-10(24)5-8-25-7-4-9-3-1-2-6-22-9/h1-3,6H,4-5,7-8H2,(H,23,24)
InChIKeyBZCQIAQWGOFEPY-UHFFFAOYSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 4600213) is N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is O=C(CCSCCc1ccccn1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is BZCQIAQWGOFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2OS/c17-11-12(18)14(20)16(15(21)13(11)19)23-10(24)5-8-25-7-4-9-3-1-2-6-22-9/h1-3,6H,4-5,7-8H2,(H,23,24).
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 376.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 4600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).