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

C32H25F4N3O4S — CID 22186676

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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22186676) has the molecular formula C32H25F4N3O4S and a molecular weight of 623.63 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22186676
• Molecular Formula: C32H25F4N3O4S
• Molecular Weight: 623.63 g/mol
• Exact Mass: 623.15
• IUPAC Name: N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C32H25F4N3O4S/c1-18(30(40)39-29-27(35)23(33)17-24(34)28(29)36)44-22-14-12-21(13-15-22)37-32(42)25(16-20-10-6-7-11-26(20)43-2)38-31(41)19-8-4-3-5-9-19/h3-18H,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b25-16-
• InChIKey: GLLAAMOTEAZISZ-XYGWBWBKSA-N
• XLogP: 6.78
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22186676) is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1.

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

The InChIKey is GLLAAMOTEAZISZ-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H25F4N3O4S/c1-18(30(40)39-29-27(35)23(33)17-24(34)28(29)36)44-22-14-12-21(13-15-22)37-32(42)25(16-20-10-6-7-11-26(20)43-2)38-31(41)19-8-4-3-5-9-19/h3-18H,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b25-16-.

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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 623.63 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).