4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H12FN3O4S — CID 2573092

IUPAC4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-10-2-4-11(5-3-10)18-14(20)8-24-13-6-1-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeySNRYVHKQVABEIW-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.56
Rot. Bonds6

About 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 2573092) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID2573092
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-10-2-4-11(5-3-10)18-14(20)8-24-13-6-1-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeySNRYVHKQVABEIW-UHFFFAOYSA-N
XLogP2.56
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.56
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

Sulfide, (4-acetyl-2-nitro)phenyl 2'-aminophenyl
CID 116016
4'-Fluoro-3-nitrobenzanilide
CID 765293
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CID 1254124
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269
N-(3-Fluorophenyl)-3-nitrobenzamide
CID 709328
(2r)-2-Methyl-3-Oxo-4h-1,4-Benzothiazine-6-Carbohydroxamic Acid
CID 25374595
N-tert-butyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 977219
N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310552

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 2573092) is 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is SNRYVHKQVABEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-10-2-4-11(5-3-10)18-14(20)8-24-13-6-1-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 349.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2573092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).