3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C28H36N4O5S — CID 163243973

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243973) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243973
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C(C)C)c1-c1cc(OC[C@H](N)CC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C28H36N4O5S/c1-17(2)22-12-7-9-18(3)25(22)23-14-24(37-16-20(29)15-28(4,5)6)31-27(30-23)32-38(35,36)21-11-8-10-19(13-21)26(33)34/h7-14,17,20H,15-16,29H2,1-6H3,(H,33,34)(H,30,31,32)/t20-/m1/s1
• InChIKey: XHYGVXBSPRVBCL-HXUWFJFHSA-N
• XLogP: 5.22
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243973) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C(C)C)c1-c1cc(OC[C@H](N)CC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is XHYGVXBSPRVBCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-17(2)22-12-7-9-18(3)25(22)23-14-24(37-16-20(29)15-28(4,5)6)31-27(30-23)32-38(35,36)21-11-8-10-19(13-21)26(33)34/h7-14,17,20H,15-16,29H2,1-6H3,(H,33,34)(H,30,31,32)/t20-/m1/s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 540.69 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).