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

C27H34N4O5S — CID 163243494

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

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243494) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243494
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc(C)c(-c2cc(OC[C@H](N)CC(C)(C)C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)c1C
• InChI: InChI=1S/C27H34N4O5S/c1-16-10-11-17(2)24(18(16)3)22-13-23(36-15-20(28)14-27(4,5)6)30-26(29-22)31-37(34,35)21-9-7-8-19(12-21)25(32)33/h7-13,20H,14-15,28H2,1-6H3,(H,32,33)(H,29,30,31)/t20-/m1/s1
• InChIKey: WFAZZBJYEJLBKF-HXUWFJFHSA-N
• XLogP: 4.71
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.71
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-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243494) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1ccc(C)c(-c2cc(OC[C@H](N)CC(C)(C)C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)c1C.

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

The InChIKey is WFAZZBJYEJLBKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-16-10-11-17(2)24(18(16)3)22-13-23(36-15-20(28)14-27(4,5)6)30-26(29-22)31-37(34,35)21-9-7-8-19(12-21)25(32)33/h7-13,20H,14-15,28H2,1-6H3,(H,32,33)(H,29,30,31)/t20-/m1/s1.

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

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.71, 9 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-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).