N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide

C17H17FN2O4S — CID 87006146

IUPACN-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1cc(F)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17FN2O4S/c1-3-24-16-10-12(18)4-9-15(16)19-17(21)11(2)25-14-7-5-13(6-8-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyKLCPXTFGRJMZMX-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.25
Rot. Bonds7

About N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide

N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 87006146) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID87006146
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC NameN-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1cc(F)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17FN2O4S/c1-3-24-16-10-12(18)4-9-15(16)19-17(21)11(2)25-14-7-5-13(6-8-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyKLCPXTFGRJMZMX-UHFFFAOYSA-N
XLogP4.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.25
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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Related Compounds

(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905300
N-(2-ethoxy-4-fluorophenyl)-3-(4-nitrophenoxy)propanamide
CID 78892551
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024520
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702
(2R)-N-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 42583664
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55360342
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 87006146) is N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide is CCOc1cc(F)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is KLCPXTFGRJMZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-3-24-16-10-12(18)4-9-15(16)19-17(21)11(2)25-14-7-5-13(6-8-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 364.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 87006146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).