N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H9ClN4O3S — CID 4809510

IUPACN-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O3S/c13-8-2-3-10(17(19)20)9(6-8)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18)
InChIKeyFADBHQBFQPVVKF-UHFFFAOYSA-N
MW324.75 g/mol
LogP2.77
Rot. Bonds5

About N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4809510) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4809510
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O3S/c13-8-2-3-10(17(19)20)9(6-8)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18)
InChIKeyFADBHQBFQPVVKF-UHFFFAOYSA-N
XLogP2.77
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3663043
N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 9104680
5-chloro-2-(methylsulfanyl)-N-(2-nitrophenyl)pyrimidine-4-carboxamide
CID 2980333
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3563623
N-(4-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3933772
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40575376
N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 52942051
N-(3-Chloro-4-fluorophenyl)-2-(2-pyrimidinylsulfanyl)acetamide
CID 592739
N-(4-chloro-2-fluorophenyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 743539
US10647686, Comparative Example 5
CID 21077532
N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide
CID 162668222
N-(4-chlorophenyl)-2-(2-pyrimidinylsulfanyl)acetamide
CID 733272

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 4809510) is N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is FADBHQBFQPVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c13-8-2-3-10(17(19)20)9(6-8)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18).
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 324.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4809510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).