benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate

C40H35F5N2O6S — CID 126744089

About benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate (PubChem CID 126744089) has the molecular formula C40H35F5N2O6S and a molecular weight of 766.79 g/mol. Its IUPAC name is benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

• Compound Name: benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
• PubChem CID: 126744089
• Molecular Formula: C40H35F5N2O6S
• Molecular Weight: 766.79 g/mol
• Exact Mass: 766.21
• IUPAC Name: benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
• SMILES: Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1
• InChI: InChI=1S/C40H35F5N2O6S/c1-24-17-25(2)39(26(3)18-24)54(50,51)46(4)21-33(48)47(20-31-34(41)36(43)38(45)37(44)35(31)42)29-15-16-30(40(49)53-23-28-13-9-6-10-14-28)32(19-29)52-22-27-11-7-5-8-12-27/h5-19H,20-23H2,1-4H3
• InChIKey: PWTPXVJPEYUROE-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.79
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate?

The IUPAC name of benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate (CID 126744089) is benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate.

What is the SMILES notation for benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate?

The canonical SMILES for benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1.

What is the InChIKey of benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate?

The InChIKey is PWTPXVJPEYUROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F5N2O6S/c1-24-17-25(2)39(26(3)18-24)54(50,51)46(4)21-33(48)47(20-31-34(41)36(43)38(45)37(44)35(31)42)29-15-16-30(40(49)53-23-28-13-9-6-10-14-28)32(19-29)52-22-27-11-7-5-8-12-27/h5-19H,20-23H2,1-4H3.

What are the key properties of benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate?

benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 766.79 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 126744089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).