2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C30H38N4O7S — CID 170172689

About 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170172689) has the molecular formula C30H38N4O7S and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170172689
• Molecular Formula: C30H38N4O7S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.25
• IUPAC Name: 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC(C)C)NC(=O)OC(C)(C)C)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1
• InChI: InChI=1S/C30H38N4O7S/c1-18(2)15-21(31-29(37)41-30(5,6)7)17-40-25-16-23(26-19(3)11-10-12-20(26)4)32-28(33-25)34-42(38,39)24-14-9-8-13-22(24)27(35)36/h8-14,16,18,21H,15,17H2,1-7H3,(H,31,37)(H,35,36)(H,32,33,34)
• InChIKey: JJZWWGHULBURGV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170172689) is 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC(C)C)NC(=O)OC(C)(C)C)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1.

What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is JJZWWGHULBURGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7S/c1-18(2)15-21(31-29(37)41-30(5,6)7)17-40-25-16-23(26-19(3)11-10-12-20(26)4)32-28(33-25)34-42(38,39)24-14-9-8-13-22(24)27(35)36/h8-14,16,18,21H,15,17H2,1-7H3,(H,31,37)(H,35,36)(H,32,33,34).

What are the key properties of 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 598.72 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170172689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).