N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

C15H21N3O3S — CID 47771122

IUPACN-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ncccc1[N+](=O)[O-])NC1CCCCCCC1
InChIInChI=1S/C15H21N3O3S/c19-14(17-12-7-4-2-1-3-5-8-12)11-22-15-13(18(20)21)9-6-10-16-15/h6,9-10,12H,1-5,7-8,11H2,(H,17,19)
InChIKeyMDNAHYONAXJNLK-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.31
Rot. Bonds5

About N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 47771122) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID47771122
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ncccc1[N+](=O)[O-])NC1CCCCCCC1
InChIInChI=1S/C15H21N3O3S/c19-14(17-12-7-4-2-1-3-5-8-12)11-22-15-13(18(20)21)9-6-10-16-15/h6,9-10,12H,1-5,7-8,11H2,(H,17,19)
InChIKeyMDNAHYONAXJNLK-UHFFFAOYSA-N
XLogP3.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.31
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-cycloheptyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 51096205
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2403044
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 10184396
N-cyclohexyl-2-(3-pyrazol-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919214
N-cyclooctyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23987661
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
N-cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 2989776
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
N-cyclohexyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393595
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 47073913
N-cyclohexyl-2-[4-(pyridin-3-ylsulfamoyl)phenyl]sulfanylacetamide
CID 6462367
2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 3214157

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (CID 47771122) is N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ncccc1[N+](=O)[O-])NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is MDNAHYONAXJNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-14(17-12-7-4-2-1-3-5-8-12)11-22-15-13(18(20)21)9-6-10-16-15/h6,9-10,12H,1-5,7-8,11H2,(H,17,19).
What are the key properties of N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 323.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 47771122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).