2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide

C16H16N2O4S — CID 585384

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4S/c1-22-15-8-7-12(9-14(15)18(20)21)10-23-11-16(19)17-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyXXKITQMPMORORL-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.48
Rot. Bonds7

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide (PubChem CID 585384) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
PubChem CID585384
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4S/c1-22-15-8-7-12(9-14(15)18(20)21)10-23-11-16(19)17-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyXXKITQMPMORORL-UHFFFAOYSA-N
XLogP3.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide (CID 585384) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide is COc1ccc(CSCC(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
The InChIKey is XXKITQMPMORORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-15-8-7-12(9-14(15)18(20)21)10-23-11-16(19)17-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,19).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide has a molecular weight of 332.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 585384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).