methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C32H37N3O7S — CID 68716439

About methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 68716439) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
• PubChem CID: 68716439
• Molecular Formula: C32H37N3O7S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(OCCN(C)C)c4c3C)cc2)cc1)C(C)C
• InChI: InChI=1S/C32H37N3O7S/c1-20(2)29(32(37)40-6)34-43(38,39)25-16-12-23(13-17-25)22-10-14-24(15-11-22)33-31(36)30-21(3)28-26(41-19-18-35(4)5)8-7-9-27(28)42-30/h7-17,20,29,34H,18-19H2,1-6H3,(H,33,36)
• InChIKey: NSLJYUCOWYJAQM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 68716439) is methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(OCCN(C)C)c4c3C)cc2)cc1)C(C)C.

What is the InChIKey of methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The InChIKey is NSLJYUCOWYJAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-20(2)29(32(37)40-6)34-43(38,39)25-16-12-23(13-17-25)22-10-14-24(15-11-22)33-31(36)30-21(3)28-26(41-19-18-35(4)5)8-7-9-27(28)42-30/h7-17,20,29,34H,18-19H2,1-6H3,(H,33,36).

What are the key properties of methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 607.73 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68716439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).