3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid

C34H38N2O5S — CID 67058925

About 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid

3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 67058925) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 67058925
• Molecular Formula: C34H38N2O5S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.25
• IUPAC Name: 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid
• SMILES: CN(CC(O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)Cc1ccccc1-c1ccc(C=CC(=O)O)cc1
• InChI: InChI=1S/C34H38N2O5S/c1-34(2,21-26-14-16-27-8-4-5-9-29(27)20-26)35-22-31(37)23-36(3)42(40,41)24-30-10-6-7-11-32(30)28-17-12-25(13-18-28)15-19-33(38)39/h4-20,31,35,37H,21-24H2,1-3H3,(H,38,39)
• InChIKey: SVUCWFSUPGFMBB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid (CID 67058925) is 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid is CN(CC(O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)Cc1ccccc1-c1ccc(C=CC(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is SVUCWFSUPGFMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-34(2,21-26-14-16-27-8-4-5-9-29(27)20-26)35-22-31(37)23-36(3)42(40,41)24-30-10-6-7-11-32(30)28-17-12-25(13-18-28)15-19-33(38)39/h4-20,31,35,37H,21-24H2,1-3H3,(H,38,39).

What are the key properties of 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid?

3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 586.75 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]methyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67058925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).