N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide

C16H14FN3O4S — CID 26561688

IUPACN-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O4S/c17-11-4-6-12(7-5-11)18-15(21)9-25-10-16(22)19-13-2-1-3-14(8-13)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyOKKGAGFNBOUEQY-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.04
Rot. Bonds7

About N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide

N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 26561688) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID26561688
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC NameN-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O4S/c17-11-4-6-12(7-5-11)18-15(21)9-25-10-16(22)19-13-2-1-3-14(8-13)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyOKKGAGFNBOUEQY-UHFFFAOYSA-N
XLogP3.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(3-nitrophenyl)acetamide
CID 26561646
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide (CID 26561688) is N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide is O=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is OKKGAGFNBOUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c17-11-4-6-12(7-5-11)18-15(21)9-25-10-16(22)19-13-2-1-3-14(8-13)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22).
What are the key properties of N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide?
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 363.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 26561688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).