ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate

C33H41F3N2O5S2 — CID 77219297

About ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate

ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate (PubChem CID 77219297) has the molecular formula C33H41F3N2O5S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate
• PubChem CID: 77219297
• Molecular Formula: C33H41F3N2O5S2
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.24
• IUPAC Name: ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1cc(C)c(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc3ccccc3)c2)s1
• InChI: InChI=1S/C33H41F3N2O5S2/c1-6-43-30(40)15-14-28-17-23(2)31(44-28)25-18-26(33(34,35)36)20-29(19-25)45(41,42)38(5)22-27(39)21-37-32(3,4)16-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-15,17-20,27,37,39H,6,10,13,16,21-22H2,1-5H3
• InChIKey: VFUVHEAKYMMIHN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate?

The IUPAC name of ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate (CID 77219297) is ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate?

The canonical SMILES for ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate is CCOC(=O)C=Cc1cc(C)c(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc3ccccc3)c2)s1.

What is the InChIKey of ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate?

The InChIKey is VFUVHEAKYMMIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N2O5S2/c1-6-43-30(40)15-14-28-17-23(2)31(44-28)25-18-26(33(34,35)36)20-29(19-25)45(41,42)38(5)22-27(39)21-37-32(3,4)16-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-15,17-20,27,37,39H,6,10,13,16,21-22H2,1-5H3.

What are the key properties of ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate?

ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate has a molecular weight of 666.83 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 77219297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).