methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate

C33H43N3O6S — CID 163242748

About methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate

methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate (PubChem CID 163242748) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate
• PubChem CID: 163242748
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1cccc(S(=O)(=O)Nc2cc(CC[C@@H](CC(C)C)NC(=O)OC(C)(C)C)cc(-c3c(C)cccc3C)n2)c1
• InChI: InChI=1S/C33H43N3O6S/c1-21(2)17-26(34-32(38)42-33(5,6)7)16-15-24-18-28(30-22(3)11-9-12-23(30)4)35-29(19-24)36-43(39,40)27-14-10-13-25(20-27)31(37)41-8/h9-14,18-21,26H,15-17H2,1-8H3,(H,34,38)(H,35,36)/t26-/m0/s1
• InChIKey: FYHHKHUUVVNXJU-SANMLTNESA-N
• XLogP: 6.82
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate (CID 163242748) is methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate.

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

The canonical SMILES for methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2cc(CC[C@@H](CC(C)C)NC(=O)OC(C)(C)C)cc(-c3c(C)cccc3C)n2)c1.

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

The InChIKey is FYHHKHUUVVNXJU-SANMLTNESA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-21(2)17-26(34-32(38)42-33(5,6)7)16-15-24-18-28(30-22(3)11-9-12-23(30)4)35-29(19-24)36-43(39,40)27-14-10-13-25(20-27)31(37)41-8/h9-14,18-21,26H,15-17H2,1-8H3,(H,34,38)(H,35,36)/t26-/m0/s1.

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

methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate has a molecular weight of 609.79 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-(2,6-dimethylphenyl)-4-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-2-pyridinyl]sulfamoyl]benzoate is sourced from PubChem (CID 163242748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).