3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C33H44N4O6S — CID 163244381

About 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244381) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244381
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCC2OCCC2(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C33H44N4O6S/c1-21-10-8-11-22(2)29(21)26-17-28(36-31(35-26)37-44(40,41)25-13-9-12-23(16-25)30(38)39)43-20-24(18-32(3,4)5)34-19-27-33(6,7)14-15-42-27/h8-13,16-17,24,27,34H,14-15,18-20H2,1-7H3,(H,38,39)(H,35,36,37)/t24-,27?/m1/s1
• InChIKey: YWAYMENVRIUFKF-DXDQHDRFSA-N
• XLogP: 5.85
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244381) is 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCC2OCCC2(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

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

The InChIKey is YWAYMENVRIUFKF-DXDQHDRFSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-21-10-8-11-22(2)29(21)26-17-28(36-31(35-26)37-44(40,41)25-13-9-12-23(16-25)30(38)39)43-20-24(18-32(3,4)5)34-19-27-33(6,7)14-15-42-27/h8-13,16-17,24,27,34H,14-15,18-20H2,1-7H3,(H,38,39)(H,35,36,37)/t24-,27?/m1/s1.

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

3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 624.80 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).