N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide

C13H17N3O4S — CID 114626685

IUPACN-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c17-9-1-2-11(12(7-9)16(19)20)15-13(18)8-21-10-3-5-14-6-4-10/h1-2,7,10,14,17H,3-6,8H2,(H,15,18)
InChIKeyYJVFQYWTSIBHTG-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.72
Rot. Bonds5

About N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide

N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114626685) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114626685
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c17-9-1-2-11(12(7-9)16(19)20)15-13(18)8-21-10-3-5-14-6-4-10/h1-2,7,10,14,17H,3-6,8H2,(H,15,18)
InChIKeyYJVFQYWTSIBHTG-UHFFFAOYSA-N
XLogP1.72
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627881
2-(azetidin-3-yl)-N-(4-hydroxy-2-nitrophenyl)acetamide
CID 64616370
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
N-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzamide
CID 114626484
N-(4-bromo-2-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 62211932
3-(ethylamino)-N-(4-hydroxy-2-nitrophenyl)propanamide
CID 62832870
N-[2-(hydroxymethyl)phenyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626808
methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
CID 114626637
2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide
CID 81179530
N-[2-(methoxymethyl)phenyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626715
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (CID 114626685) is N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is O=C(CSC1CCNCC1)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is YJVFQYWTSIBHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-9-1-2-11(12(7-9)16(19)20)15-13(18)8-21-10-3-5-14-6-4-10/h1-2,7,10,14,17H,3-6,8H2,(H,15,18).
What are the key properties of N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 311.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114626685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).