N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide

C15H13FN2O3S — CID 2126158

IUPACN-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)9-17-15(19)10-22-14-7-5-13(6-8-14)18(20)21/h1-8H,9-10H2,(H,17,19)
InChIKeyJGWWTCSLNVHUMW-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.14
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 2126158) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID2126158
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)9-17-15(19)10-22-14-7-5-13(6-8-14)18(20)21/h1-8H,9-10H2,(H,17,19)
InChIKeyJGWWTCSLNVHUMW-UHFFFAOYSA-N
XLogP3.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.14
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-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 2126158) is N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is JGWWTCSLNVHUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)9-17-15(19)10-22-14-7-5-13(6-8-14)18(20)21/h1-8H,9-10H2,(H,17,19).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 320.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 2126158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).