N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide

C14H11N3O5S — CID 86702712

IUPACN-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5S/c1-9(18)15-11-4-2-3-5-13(11)23-14-7-6-10(16(19)20)8-12(14)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyXUJYSBRPYIQBSE-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.61
Rot. Bonds5

About N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide

N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide (PubChem CID 86702712) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide
PubChem CID86702712
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC NameN-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5S/c1-9(18)15-11-4-2-3-5-13(11)23-14-7-6-10(16(19)20)8-12(14)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyXUJYSBRPYIQBSE-UHFFFAOYSA-N
XLogP3.61
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide (CID 86702712) is N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide is CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide?
The InChIKey is XUJYSBRPYIQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c1-9(18)15-11-4-2-3-5-13(11)23-14-7-6-10(16(19)20)8-12(14)17(21)22/h2-8H,1H3,(H,15,18).
What are the key properties of N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide?
N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide has a molecular weight of 333.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dinitrophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 86702712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).