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

C15H12FN3O4S — CID 26086457

IUPAC4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-10-2-1-3-11(7-10)18-14(20)8-24-13-5-4-9(15(17)21)6-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeyOOIQWIGJUYEJBE-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.56
Rot. Bonds6

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

4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26086457) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26086457
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-10-2-1-3-11(7-10)18-14(20)8-24-13-5-4-9(15(17)21)6-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeyOOIQWIGJUYEJBE-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

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31515987
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26086457) is 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is OOIQWIGJUYEJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-10-2-1-3-11(7-10)18-14(20)8-24-13-5-4-9(15(17)21)6-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(3-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-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26086457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).