N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H22F4N4O5S — CID 19311705

About N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311705) has the molecular formula C31H22F4N4O5S and a molecular weight of 638.60 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311705
• Molecular Formula: C31H22F4N4O5S
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.12
• IUPAC Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C31H22F4N4O5S/c1-17(29(40)38-28-26(34)23(32)16-24(33)27(28)35)45-22-9-5-8-20(15-22)36-31(42)25(37-30(41)19-6-3-2-4-7-19)14-18-10-12-21(13-11-18)39(43)44/h2-17H,1H3,(H,36,42)(H,37,41)(H,38,40)/b25-14+
• InChIKey: XQLNKAGRSNIKMM-AFUMVMLFSA-N
• XLogP: 6.68
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	6.68
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-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311705) is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is XQLNKAGRSNIKMM-AFUMVMLFSA-N. The full InChI is InChI=1S/C31H22F4N4O5S/c1-17(29(40)38-28-26(34)23(32)16-24(33)27(28)35)45-22-9-5-8-20(15-22)36-31(42)25(37-30(41)19-6-3-2-4-7-19)14-18-10-12-21(13-11-18)39(43)44/h2-17H,1H3,(H,36,42)(H,37,41)(H,38,40)/b25-14+.

What are the key properties of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 638.60 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).