3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C32H36N4O5S — CID 163244845

About 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244845) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244845
• Molecular Formula: C32H36N4O5S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: CNC(COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H36N4O5S/c1-20-9-7-10-21(2)29(20)26-18-28(41-19-27(33-6)22-13-15-24(16-14-22)32(3,4)5)35-31(34-26)36-42(39,40)25-12-8-11-23(17-25)30(37)38/h7-18,27,33H,19H2,1-6H3,(H,37,38)(H,34,35,36)
• InChIKey: BTRKFIPOBAFJEH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244845) is 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is CNC(COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is BTRKFIPOBAFJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-20-9-7-10-21(2)29(20)26-18-28(41-19-27(33-6)22-13-15-24(16-14-22)32(3,4)5)35-31(34-26)36-42(39,40)25-12-8-11-23(17-25)30(37)38/h7-18,27,33H,19H2,1-6H3,(H,37,38)(H,34,35,36).

What are the key properties of 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 588.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).