N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H24F4N4O5S — CID 19306377

About N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306377) has the molecular formula C32H24F4N4O5S and a molecular weight of 652.63 g/mol. Its IUPAC name is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306377
• Molecular Formula: C32H24F4N4O5S
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.14
• IUPAC Name: N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H24F4N4O5S/c1-2-26(32(43)39-29-27(35)22(33)17-23(34)28(29)36)46-21-13-8-12-20(16-21)37-31(42)24(38-30(41)18-9-4-3-5-10-18)15-19-11-6-7-14-25(19)40(44)45/h3-17,26H,2H2,1H3,(H,37,42)(H,38,41)(H,39,43)/b24-15+
• InChIKey: ZWONPTZXCOQMSI-BUVRLJJBSA-N
• XLogP: 7.07
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306377) is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is ZWONPTZXCOQMSI-BUVRLJJBSA-N. The full InChI is InChI=1S/C32H24F4N4O5S/c1-2-26(32(43)39-29-27(35)22(33)17-23(34)28(29)36)46-21-13-8-12-20(16-21)37-31(42)24(38-30(41)18-9-4-3-5-10-18)15-19-11-6-7-14-25(19)40(44)45/h3-17,26H,2H2,1H3,(H,37,42)(H,38,41)(H,39,43)/b24-15+.

What are the key properties of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 652.63 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).