methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C26H31N3O8S — CID 22219521

About methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 22219521) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• PubChem CID: 22219521
• Molecular Formula: C26H31N3O8S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• SMILES: COC(=O)C1OC(C)(C)OC1C(=O)Nc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O
• InChI: InChI=1S/C26H31N3O8S/c1-15(2)18-8-7-17(10-11-28-38(33,34)21-12-16(14-27)6-9-20(21)30)19(13-18)29-24(31)22-23(25(32)35-5)37-26(3,4)36-22/h6-9,12-13,15,22-23,28,30H,10-11H2,1-5H3,(H,29,31)
• InChIKey: PZOGECGXQLEDEK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 164.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The IUPAC name of methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 22219521) is methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

What is the SMILES notation for methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The canonical SMILES for methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(C)(C)OC1C(=O)Nc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O.

What is the InChIKey of methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The InChIKey is PZOGECGXQLEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-15(2)18-8-7-17(10-11-28-38(33,34)21-12-16(14-27)6-9-20(21)30)19(13-18)29-24(31)22-23(25(32)35-5)37-26(3,4)36-22/h6-9,12-13,15,22-23,28,30H,10-11H2,1-5H3,(H,29,31).

What are the key properties of methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 22219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).