3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C29H32N4O5S — CID 163243915

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243915) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243915
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc2ccccc2c1-c1cc(OC[C@H](N)CC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C29H32N4O5S/c1-18-12-13-19-8-5-6-11-23(19)26(18)24-15-25(38-17-21(30)16-29(2,3)4)32-28(31-24)33-39(36,37)22-10-7-9-20(14-22)27(34)35/h5-15,21H,16-17,30H2,1-4H3,(H,34,35)(H,31,32,33)/t21-/m1/s1
• InChIKey: FTQZNCUWPXLUGI-OAQYLSRUSA-N
• XLogP: 5.25
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.25
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-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243915) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1ccc2ccccc2c1-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-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is FTQZNCUWPXLUGI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-18-12-13-19-8-5-6-11-23(19)26(18)24-15-25(38-17-21(30)16-29(2,3)4)32-28(31-24)33-39(36,37)22-10-7-9-20(14-22)27(34)35/h5-15,21H,16-17,30H2,1-4H3,(H,34,35)(H,31,32,33)/t21-/m1/s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 548.67 g/mol, XLogP of 5.25, 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-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).