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

C13H16ClN3O3S — CID 114626741

IUPACN-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3S/c14-9-1-2-11(12(7-9)17(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18)
InChIKeyIZAYJUCLJDMZEA-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.67
Rot. Bonds5

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

N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114626741) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114626741
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3S/c14-9-1-2-11(12(7-9)17(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18)
InChIKeyIZAYJUCLJDMZEA-UHFFFAOYSA-N
XLogP2.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626685
N-(5-fluoro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627881
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607535
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
N-(3-chloro-2-fluorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626532
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
CID 60895474
N-(4-bromo-2-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 62211932
N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3390074
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-bromo-2,6-dichlorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626544

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide (CID 114626741) is N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is O=C(CSC1CCNCC1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is IZAYJUCLJDMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c14-9-1-2-11(12(7-9)17(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,16,18).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide?
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 329.81 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114626741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).