N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H29ClFN3O5S — CID 19315540

About N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315540) has the molecular formula C33H29ClFN3O5S and a molecular weight of 634.13 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315540
• Molecular Formula: C33H29ClFN3O5S
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.15
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C33H29ClFN3O5S/c1-3-30(33(42)37-23-13-15-27(35)26(34)18-23)44-25-11-7-10-22(17-25)36-32(41)28(38-31(40)20-8-5-4-6-9-20)16-21-12-14-24(39)19-29(21)43-2/h4-19,30,39H,3H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)/b28-16+
• InChIKey: VOCGDHPPLOYFDF-LQKURTRISA-N
• XLogP: 7.11
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315540) is N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is VOCGDHPPLOYFDF-LQKURTRISA-N. The full InChI is InChI=1S/C33H29ClFN3O5S/c1-3-30(33(42)37-23-13-15-27(35)26(34)18-23)44-25-11-7-10-22(17-25)36-32(41)28(38-31(40)20-8-5-4-6-9-20)16-21-12-14-24(39)19-29(21)43-2/h4-19,30,39H,3H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)/b28-16+.

What are the key properties of N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.13 g/mol, XLogP of 7.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).