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

C30H28N2O7S2 — CID 59566200

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

methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 59566200) has the molecular formula C30H28N2O7S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
• PubChem CID: 59566200
• Molecular Formula: C30H28N2O7S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.13
• IUPAC Name: methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
• SMILES: C=Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H28N2O7S2/c1-5-22-18-23(10-16-28(22)31-40(34,35)25-12-6-20(2)7-13-25)39-24-11-17-29(27(19-24)30(33)38-4)32-41(36,37)26-14-8-21(3)9-15-26/h5-19,31-32H,1H2,2-4H3
• InChIKey: DXWNXHJIGSLLAO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (CID 59566200) is methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.

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

The canonical SMILES for methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is C=Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is DXWNXHJIGSLLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7S2/c1-5-22-18-23(10-16-28(22)31-40(34,35)25-12-6-20(2)7-13-25)39-24-11-17-29(27(19-24)30(33)38-4)32-41(36,37)26-14-8-21(3)9-15-26/h5-19,31-32H,1H2,2-4H3.

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

methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 592.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 59566200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).