methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate

C35H32N2O7S2 — CID 59566236

About methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate

methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 59566236) has the molecular formula C35H32N2O7S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
• PubChem CID: 59566236
• Molecular Formula: C35H32N2O7S2
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.17
• IUPAC Name: methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
• SMILES: COC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cc3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H32N2O7S2/c1-24-9-15-30(16-10-24)45(39,40)36-33-19-13-28(22-27(33)21-26-7-5-4-6-8-26)44-29-14-20-34(32(23-29)35(38)43-3)37-46(41,42)31-17-11-25(2)12-18-31/h4-20,22-23,36-37H,21H2,1-3H3
• InChIKey: HLQOQXKRWSBARC-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?

The IUPAC name of methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (CID 59566236) is methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.

What is the SMILES notation for methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?

The canonical SMILES for methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cc3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?

The InChIKey is HLQOQXKRWSBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O7S2/c1-24-9-15-30(16-10-24)45(39,40)36-33-19-13-28(22-27(33)21-26-7-5-4-6-8-26)44-29-14-20-34(32(23-29)35(38)43-3)37-46(41,42)31-17-11-25(2)12-18-31/h4-20,22-23,36-37H,21H2,1-3H3.

What are the key properties of methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?

methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 656.78 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 59566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).