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

C30H31N3O5S2 — CID 143551248

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

methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate (PubChem CID 143551248) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate.

Molecular Properties

• Compound Name: methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
• PubChem CID: 143551248
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
• SMILES: CCNc1cc(Oc2ccc(NSc3ccc(C)cc3)c(C(=O)OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H31N3O5S2/c1-5-31-29-19-23(11-17-28(29)33-40(35,36)25-14-8-21(3)9-15-25)38-22-10-16-27(26(18-22)30(34)37-4)32-39-24-12-6-20(2)7-13-24/h6-19,31-33H,5H2,1-4H3
• InChIKey: FRSCRJGMKXKXDU-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate (CID 143551248) is methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate.

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

The canonical SMILES for methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate is CCNc1cc(Oc2ccc(NSc3ccc(C)cc3)c(C(=O)OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is FRSCRJGMKXKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-5-31-29-19-23(11-17-28(29)33-40(35,36)25-14-8-21(3)9-15-25)38-22-10-16-27(26(18-22)30(34)37-4)32-39-24-12-6-20(2)7-13-24/h6-19,31-33H,5H2,1-4H3.

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

methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate has a molecular weight of 577.73 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate is sourced from PubChem (CID 143551248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).