2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C13H8F3N3O3S — CID 2950606

IUPAC2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H8F3N3O3S/c14-8-2-3-9(13(16)12(8)15)18-10(20)6-23-11-4-1-7(5-17-11)19(21)22/h1-5H,6H2,(H,18,20)
InChIKeyYQVHLGYEUDNMKA-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.14
Rot. Bonds5

About 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2950606) has the molecular formula C13H8F3N3O3S and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2950606
Molecular FormulaC13H8F3N3O3S
Molecular Weight343.29 g/mol
Exact Mass343.02
IUPAC Name2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H8F3N3O3S/c14-8-2-3-9(13(16)12(8)15)18-10(20)6-23-11-4-1-7(5-17-11)19(21)22/h1-5H,6H2,(H,18,20)
InChIKeyYQVHLGYEUDNMKA-UHFFFAOYSA-N
XLogP3.14
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 2950606) is 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is YQVHLGYEUDNMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3S/c14-8-2-3-9(13(16)12(8)15)18-10(20)6-23-11-4-1-7(5-17-11)19(21)22/h1-5H,6H2,(H,18,20).
What are the key properties of 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 343.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2950606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).