N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C17H15F3N2O3S — CID 2797529

IUPACN-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3S/c1-10-4-3-5-11(2)16(10)21-15(23)9-26-14-7-6-12(17(18,19)20)8-13(14)22(24)25/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyPPIOXOSERKWQJZ-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.96
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 2797529) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID2797529
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC NameN-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3S/c1-10-4-3-5-11(2)16(10)21-15(23)9-26-14-7-6-12(17(18,19)20)8-13(14)22(24)25/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyPPIOXOSERKWQJZ-UHFFFAOYSA-N
XLogP4.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 2797529) is N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is PPIOXOSERKWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-10-4-3-5-11(2)16(10)21-15(23)9-26-14-7-6-12(17(18,19)20)8-13(14)22(24)25/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 384.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 2797529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).