N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide

C15H15N3O3S — CID 2952879

IUPACN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide
SMILESCCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O3S/c1-2-13(22-14-8-3-4-9-16-14)15(19)17-11-6-5-7-12(10-11)18(20)21/h3-10,13H,2H2,1H3,(H,17,19)
InChIKeyVULGQVCUSZRRMR-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.50
Rot. Bonds6

About N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide

N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide (PubChem CID 2952879) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide
PubChem CID2952879
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide
SMILESCCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O3S/c1-2-13(22-14-8-3-4-9-16-14)15(19)17-11-6-5-7-12(10-11)18(20)21/h3-10,13H,2H2,1H3,(H,17,19)
InChIKeyVULGQVCUSZRRMR-UHFFFAOYSA-N
XLogP3.50
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.50
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-(4-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 2059919
N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341621
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718
N-(2-fluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2055031
N-(3-nitrophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 721827
2-phenylsulfanyl-N-pyridin-4-ylacetamide
CID 808415
N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341779
N-(2-methylsulfanylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341257
N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341542
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2341616

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide?
The IUPAC name of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide (CID 2952879) is N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide?
The canonical SMILES for N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide is CCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide?
The InChIKey is VULGQVCUSZRRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-13(22-14-8-3-4-9-16-14)15(19)17-11-6-5-7-12(10-11)18(20)21/h3-10,13H,2H2,1H3,(H,17,19).
What are the key properties of N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide?
N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide has a molecular weight of 317.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide is sourced from PubChem (CID 2952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).