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

C34H30N2O7S2 — CID 59566214

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

methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate (PubChem CID 59566214) has the molecular formula C34H30N2O7S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
• PubChem CID: 59566214
• Molecular Formula: C34H30N2O7S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.15
• IUPAC Name: methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
• SMILES: COC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(-c3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H30N2O7S2/c1-23-9-15-28(16-10-23)44(38,39)35-32-19-13-26(21-30(32)25-7-5-4-6-8-25)43-27-14-20-33(31(22-27)34(37)42-3)36-45(40,41)29-17-11-24(2)12-18-29/h4-22,35-36H,1-3H3
• InChIKey: JLJYESHELTYSBH-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate (CID 59566214) is methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate.

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

The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate is COC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(-c3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is JLJYESHELTYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O7S2/c1-23-9-15-28(16-10-23)44(38,39)35-32-19-13-26(21-30(32)25-7-5-4-6-8-25)43-27-14-20-33(31(22-27)34(37)42-3)36-45(40,41)29-17-11-24(2)12-18-29/h4-22,35-36H,1-3H3.

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

methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate has a molecular weight of 642.76 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate is sourced from PubChem (CID 59566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).