4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide

C17H19N3O3S — CID 132991418

IUPAC4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide
SMILESO=C(NCCNCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)
InChIKeyPDQAYBDQEZJIDP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.71
Rot. Bonds9

About 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide

4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide (PubChem CID 132991418) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide
PubChem CID132991418
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide
SMILESO=C(NCCNCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)
InChIKeyPDQAYBDQEZJIDP-UHFFFAOYSA-N
XLogP2.71
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-phenylsulfanylethylamino)ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide (CID 132991418) is 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide is O=C(NCCNCCSc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide?
The InChIKey is PDQAYBDQEZJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21).
What are the key properties of 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide?
4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide has a molecular weight of 345.42 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide is sourced from PubChem (CID 132991418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).