N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C19H13F3N2O3S — CID 1342005

IUPACN-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C19H13F3N2O3S/c20-19(21,22)14-6-8-17(16(10-14)24(26)27)28-11-18(25)23-15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,23,25)
InChIKeyXPDAAVGIHLOZQS-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.50
Rot. Bonds5

About N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 1342005) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID1342005
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC NameN-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C19H13F3N2O3S/c20-19(21,22)14-6-8-17(16(10-14)24(26)27)28-11-18(25)23-15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,23,25)
InChIKeyXPDAAVGIHLOZQS-UHFFFAOYSA-N
XLogP5.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.50
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-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 1342005) is N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1.
What is the InChIKey of N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is XPDAAVGIHLOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c20-19(21,22)14-6-8-17(16(10-14)24(26)27)28-11-18(25)23-15-7-5-12-3-1-2-4-13(12)9-15/h1-10H,11H2,(H,23,25).
What are the key properties of N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 406.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 1342005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).