3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

C31H40N4O6S — CID 163242777

About 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242777) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163242777
• Molecular Formula: C31H40N4O6S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(CCC(CC(C)C)NC(=O)OC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C31H40N4O6S/c1-19(2)16-23(33-30(38)41-31(5,6)7)14-15-24-18-26(27-20(3)10-8-11-21(27)4)34-29(32-24)35-42(39,40)25-13-9-12-22(17-25)28(36)37/h8-13,17-19,23H,14-16H2,1-7H3,(H,33,38)(H,36,37)(H,32,34,35)
• InChIKey: BMNFOBBHDRWTEE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242777) is 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(CCC(CC(C)C)NC(=O)OC(C)(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is BMNFOBBHDRWTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-19(2)16-23(33-30(38)41-31(5,6)7)14-15-24-18-26(27-20(3)10-8-11-21(27)4)34-29(32-24)35-42(39,40)25-13-9-12-22(17-25)28(36)37/h8-13,17-19,23H,14-16H2,1-7H3,(H,33,38)(H,36,37)(H,32,34,35).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 596.75 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).