N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C27H20FN3O4S — CID 23100207

About N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23100207) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 23100207
• Molecular Formula: C27H20FN3O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H20FN3O4S/c28-20-8-10-21(11-9-20)30-27(33)25(18-4-2-1-3-5-18)36-24-16-12-22(13-17-24)29-26(32)19-6-14-23(15-7-19)31(34)35/h1-17,25H,(H,29,32)(H,30,33)
• InChIKey: LUOUJJZYGSRNJH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 23100207) is N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is LUOUJJZYGSRNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c28-20-8-10-21(11-9-20)30-27(33)25(18-4-2-1-3-5-18)36-24-16-12-22(13-17-24)29-26(32)19-6-14-23(15-7-19)31(34)35/h1-17,25H,(H,29,32)(H,30,33).

What are the key properties of N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 501.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23100207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).