4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide

C18H19N3O4S — CID 9482968

IUPAC4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C18H19N3O4S/c22-17(19-12-13-26-16-4-2-1-3-5-16)10-11-20-18(23)14-6-8-15(9-7-14)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23)
InChIKeyCAWAARACPHXVEU-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.62
Rot. Bonds9

About 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide

4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide (PubChem CID 9482968) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
PubChem CID9482968
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C18H19N3O4S/c22-17(19-12-13-26-16-4-2-1-3-5-16)10-11-20-18(23)14-6-8-15(9-7-14)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23)
InChIKeyCAWAARACPHXVEU-UHFFFAOYSA-N
XLogP2.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.62
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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Related Compounds

2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide (CID 9482968) is 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The InChIKey is CAWAARACPHXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-17(19-12-13-26-16-4-2-1-3-5-16)10-11-20-18(23)14-6-8-15(9-7-14)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23).
What are the key properties of 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide?
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide has a molecular weight of 373.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide is sourced from PubChem (CID 9482968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).