3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C34H47ClN4O6S — CID 169093122

About 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169093122) has the molecular formula C34H47ClN4O6S and a molecular weight of 675.29 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169093122
• Molecular Formula: C34H47ClN4O6S
• Molecular Weight: 675.29 g/mol
• Exact Mass: 674.29
• IUPAC Name: 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCC2CCC(C)(C)CO2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C34H46N4O6S.ClH/c1-22-10-8-11-23(2)30(22)28-17-29(37-32(36-28)38-45(41,42)27-13-9-12-24(16-27)31(39)40)43-20-25(18-33(3,4)5)35-19-26-14-15-34(6,7)21-44-26;/h8-13,16-17,25-26,35H,14-15,18-21H2,1-7H3,(H,39,40)(H,36,37,38);1H/t25-,26?;/m1./s1
• InChIKey: LAXFASRBUCRHHJ-FJGRWCOESA-N
• XLogP: 6.66
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.29
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169093122) is 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCC2CCC(C)(C)CO2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is LAXFASRBUCRHHJ-FJGRWCOESA-N. The full InChI is InChI=1S/C34H46N4O6S.ClH/c1-22-10-8-11-23(2)30(22)28-17-29(37-32(36-28)38-45(41,42)27-13-9-12-24(16-27)31(39)40)43-20-25(18-33(3,4)5)35-19-26-14-15-34(6,7)21-44-26;/h8-13,16-17,25-26,35H,14-15,18-21H2,1-7H3,(H,39,40)(H,36,37,38);1H/t25-,26?;/m1./s1.

What are the key properties of 3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 675.29 g/mol, XLogP of 6.66, 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-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169093122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).