N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C34H31ClFN3O3S — CID 19305049

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19305049) has the molecular formula C34H31ClFN3O3S and a molecular weight of 616.16 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19305049
• Molecular Formula: C34H31ClFN3O3S
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H31ClFN3O3S/c1-21(2)23-15-17-25(18-16-23)37-32(40)22(3)43-27-12-7-11-26(19-27)38-34(42)31(20-28-29(35)13-8-14-30(28)36)39-33(41)24-9-5-4-6-10-24/h4-22H,1-3H3,(H,37,40)(H,38,42)(H,39,41)/b31-20+
• InChIKey: MFZCBORGDBSNQM-AJBULDERSA-N
• XLogP: 8.13
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	8.13
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-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19305049) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is MFZCBORGDBSNQM-AJBULDERSA-N. The full InChI is InChI=1S/C34H31ClFN3O3S/c1-21(2)23-15-17-25(18-16-23)37-32(40)22(3)43-27-12-7-11-26(19-27)38-34(42)31(20-28-29(35)13-8-14-30(28)36)39-33(41)24-9-5-4-6-10-24/h4-22H,1-3H3,(H,37,40)(H,38,42)(H,39,41)/b31-20+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 616.16 g/mol, XLogP of 8.13, 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-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).