methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C31H32N2O7S — CID 22093004

About methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 22093004) has the molecular formula C31H32N2O7S and a molecular weight of 576.67 g/mol. Its IUPAC name is methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 22093004
• Molecular Formula: C31H32N2O7S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.19
• IUPAC Name: methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: CCOc1c(Nc2cccc(-c3ccc(CC(NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O
• InChI: InChI=1S/C31H32N2O7S/c1-6-40-29-26(27(34)28(29)35)32-24-9-7-8-23(17-24)22-12-10-21(11-13-22)16-25(31(36)39-5)33-41(37,38)30-19(3)14-18(2)15-20(30)4/h7-15,17,25,32-33H,6,16H2,1-5H3
• InChIKey: ARRDGSOOAZKOIE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 22093004) is methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CCOc1c(Nc2cccc(-c3ccc(CC(NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O.

What is the InChIKey of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is ARRDGSOOAZKOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-6-40-29-26(27(34)28(29)35)32-24-9-7-8-23(17-24)22-12-10-21(11-13-22)16-25(31(36)39-5)33-41(37,38)30-19(3)14-18(2)15-20(30)4/h7-15,17,25,32-33H,6,16H2,1-5H3.

What are the key properties of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 576.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 22093004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).