N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H22Cl2F7N3O3S — CID 19306954

About N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306954) has the molecular formula C33H22Cl2F7N3O3S and a molecular weight of 744.52 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306954
• Molecular Formula: C33H22Cl2F7N3O3S
• Molecular Weight: 744.52 g/mol
• Exact Mass: 743.06
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C33H22Cl2F7N3O3S/c1-2-23(32(48)45-29-27(38)25(36)24(33(40,41)42)26(37)28(29)39)49-20-10-6-9-19(15-20)43-31(47)22(13-17-11-12-18(34)14-21(17)35)44-30(46)16-7-4-3-5-8-16/h3-15,23H,2H2,1H3,(H,43,47)(H,44,46)(H,45,48)/b22-13+
• InChIKey: JDIWUTMALHDIDW-LPYMAVHISA-N
• XLogP: 9.49
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.52
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306954) is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is JDIWUTMALHDIDW-LPYMAVHISA-N. The full InChI is InChI=1S/C33H22Cl2F7N3O3S/c1-2-23(32(48)45-29-27(38)25(36)24(33(40,41)42)26(37)28(29)39)49-20-10-6-9-19(15-20)43-31(47)22(13-17-11-12-18(34)14-21(17)35)44-30(46)16-7-4-3-5-8-16/h3-15,23H,2H2,1H3,(H,43,47)(H,44,46)(H,45,48)/b22-13+.

What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 744.52 g/mol, XLogP of 9.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).