N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H25Cl2F4N3O3S — CID 19305263

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305263) has the molecular formula C37H25Cl2F4N3O3S and a molecular weight of 738.59 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305263
• Molecular Formula: C37H25Cl2F4N3O3S
• Molecular Weight: 738.59 g/mol
• Exact Mass: 737.09
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H25Cl2F4N3O3S/c38-28-15-8-16-30(40)27(28)21-32(46-34(47)23-11-5-2-6-12-23)35(48)44-25-13-7-14-26(20-25)50-33(22-9-3-1-4-10-22)36(49)45-31-19-24(37(41,42)43)17-18-29(31)39/h1-21,33H,(H,44,48)(H,45,49)(H,46,47)/b32-21+
• InChIKey: IBKQRQVAUIUKOS-RUMWWMSVSA-N
• XLogP: 10.03
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.59
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305263) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IBKQRQVAUIUKOS-RUMWWMSVSA-N. The full InChI is InChI=1S/C37H25Cl2F4N3O3S/c38-28-15-8-16-30(40)27(28)21-32(46-34(47)23-11-5-2-6-12-23)35(48)44-25-13-7-14-26(20-25)50-33(22-9-3-1-4-10-22)36(49)45-31-19-24(37(41,42)43)17-18-29(31)39/h1-21,33H,(H,44,48)(H,45,49)(H,46,47)/b32-21+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 738.59 g/mol, XLogP of 10.03, 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-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).