N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C15H12F3N3O3S — CID 55368281

IUPACN-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O3S/c1-9(25-13-7-6-10(8-19-13)15(16,17)18)14(22)20-11-4-2-3-5-12(11)21(23)24/h2-9H,1H3,(H,20,22)
InChIKeyOORAVKBSKQBQPY-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.13
Rot. Bonds5

About N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 55368281) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID55368281
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC NameN-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O3S/c1-9(25-13-7-6-10(8-19-13)15(16,17)18)14(22)20-11-4-2-3-5-12(11)21(23)24/h2-9H,1H3,(H,20,22)
InChIKeyOORAVKBSKQBQPY-UHFFFAOYSA-N
XLogP4.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 46658841
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 7397774
N-(3-cyanophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 78797006
(2S)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196767
(2R)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196768
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 46794291
(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7743647
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 51184992
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43018016

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 55368281) is N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is CC(Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is OORAVKBSKQBQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-9(25-13-7-6-10(8-19-13)15(16,17)18)14(22)20-11-4-2-3-5-12(11)21(23)24/h2-9H,1H3,(H,20,22).
What are the key properties of N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 371.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 55368281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).