N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

C14H9ClF3N3O3S — CID 47073913

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ncccc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3S/c15-8-3-4-10(9(6-8)14(16,17)18)20-12(22)7-25-13-11(21(23)24)2-1-5-19-13/h1-6H,7H2,(H,20,22)
InChIKeyUCENKLNNWZVECC-UHFFFAOYSA-N
MW391.76 g/mol
LogP4.39
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 47073913) has the molecular formula C14H9ClF3N3O3S and a molecular weight of 391.76 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID47073913
Molecular FormulaC14H9ClF3N3O3S
Molecular Weight391.76 g/mol
Exact Mass391.00
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ncccc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3S/c15-8-3-4-10(9(6-8)14(16,17)18)20-12(22)7-25-13-11(21(23)24)2-1-5-19-13/h1-6H,7H2,(H,20,22)
InChIKeyUCENKLNNWZVECC-UHFFFAOYSA-N
XLogP4.39
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.39
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-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 4512787
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide
CID 112811926
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-pyrazol-1-ylacetamide
CID 110690000
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 51190620
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-2-pyridinyl)sulfanyl]acetamide
CID 17186377
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4591043
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
N-cycloheptyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 51096205

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (CID 47073913) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ncccc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is UCENKLNNWZVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3S/c15-8-3-4-10(9(6-8)14(16,17)18)20-12(22)7-25-13-11(21(23)24)2-1-5-19-13/h1-6H,7H2,(H,20,22).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 391.76 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 47073913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).