4-nitro-N-(2-phenylsulfanylethyl)benzamide

C15H14N2O3S — CID 2282423

IUPAC4-nitro-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-11-21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,18)
InChIKeyVXSSQPUQAZOYHG-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.12
Rot. Bonds6

About 4-nitro-N-(2-phenylsulfanylethyl)benzamide

4-nitro-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 2282423) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-nitro-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(2-phenylsulfanylethyl)benzamide
PubChem CID2282423
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-nitro-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-11-21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,18)
InChIKeyVXSSQPUQAZOYHG-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-nitro-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 4-nitro-N-(2-phenylsulfanylethyl)benzamide (CID 2282423) is 4-nitro-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 4-nitro-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 4-nitro-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is VXSSQPUQAZOYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-11-21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,18).
What are the key properties of 4-nitro-N-(2-phenylsulfanylethyl)benzamide?
4-nitro-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 302.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 2282423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).