dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate

C21H24N2O8S — CID 133186767

About dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 133186767) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
• PubChem CID: 133186767
• Molecular Formula: C21H24N2O8S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.13
• IUPAC Name: dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1
• InChI: InChI=1S/C21H24N2O8S/c1-13(31-18-8-6-17(7-9-18)23(2)32(5,27)28)19(24)22-16-11-14(20(25)29-3)10-15(12-16)21(26)30-4/h6-13H,1-5H3,(H,22,24)
• InChIKey: HRZHRWBIIWZGTA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate (CID 133186767) is dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate?

The InChIKey is HRZHRWBIIWZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-13(31-18-8-6-17(7-9-18)23(2)32(5,27)28)19(24)22-16-11-14(20(25)29-3)10-15(12-16)21(26)30-4/h6-13H,1-5H3,(H,22,24).

What are the key properties of dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate?

dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 464.50 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 133186767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).