N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H25ClFN3O4S — CID 19305133

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305133) has the molecular formula C31H25ClFN3O4S and a molecular weight of 590.08 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305133
• Molecular Formula: C31H25ClFN3O4S
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C31H25ClFN3O4S/c1-40-23-15-13-21(14-16-23)34-29(37)19-41-24-10-5-9-22(17-24)35-31(39)28(18-25-26(32)11-6-12-27(25)33)36-30(38)20-7-3-2-4-8-20/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-18+
• InChIKey: NFGDMUYZQIKFMY-MTDXEUNCSA-N
• XLogP: 6.63
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305133) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NFGDMUYZQIKFMY-MTDXEUNCSA-N. The full InChI is InChI=1S/C31H25ClFN3O4S/c1-40-23-15-13-21(14-16-23)34-29(37)19-41-24-10-5-9-22(17-24)35-31(39)28(18-25-26(32)11-6-12-27(25)33)36-30(38)20-7-3-2-4-8-20/h2-18H,19H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-18+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 590.08 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).