4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide

C27H17F4N3O4S — CID 18905528

About 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide

4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18905528) has the molecular formula C27H17F4N3O4S and a molecular weight of 555.51 g/mol. Its IUPAC name is 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
• PubChem CID: 18905528
• Molecular Formula: C27H17F4N3O4S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.09
• IUPAC Name: 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H17F4N3O4S/c28-20-14-21(29)23(31)24(22(20)30)33-27(36)25(15-5-2-1-3-6-15)39-19-8-4-7-17(13-19)32-26(35)16-9-11-18(12-10-16)34(37)38/h1-14,25H,(H,32,35)(H,33,36)
• InChIKey: MRLVSLVKDWNFEL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide (CID 18905528) is 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?

The InChIKey is MRLVSLVKDWNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N3O4S/c28-20-14-21(29)23(31)24(22(20)30)33-27(36)25(15-5-2-1-3-6-15)39-19-8-4-7-17(13-19)32-26(35)16-9-11-18(12-10-16)34(37)38/h1-14,25H,(H,32,35)(H,33,36).

What are the key properties of 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?

4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 555.51 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18905528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).