3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide

C37H52N2O6S — CID 69200495

About 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide

3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide (PubChem CID 69200495) has the molecular formula C37H52N2O6S and a molecular weight of 652.90 g/mol. Its IUPAC name is 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
• PubChem CID: 69200495
• Molecular Formula: C37H52N2O6S
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.35
• IUPAC Name: 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
• SMILES: CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3cccc(S(=O)(=O)NC(C)(C)c4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C37H52N2O6S/c1-36(2,32-17-8-7-9-18-32)39-46(41,42)33-19-14-16-29(25-33)15-10-13-24-43-23-12-6-5-11-22-38-27-34(40)30-20-21-35-31(26-30)28-44-37(3,4)45-35/h7-9,14,16-21,25-26,34,38-40H,5-6,10-13,15,22-24,27-28H2,1-4H3/t34-/m1/s1
• InChIKey: KIUARWYBHRNQBO-UUWRZZSWSA-N
• XLogP: 6.77
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.90
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The IUPAC name of 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide (CID 69200495) is 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The canonical SMILES for 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide is CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3cccc(S(=O)(=O)NC(C)(C)c4ccccc4)c3)ccc2O1.

What is the InChIKey of 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

The InChIKey is KIUARWYBHRNQBO-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H52N2O6S/c1-36(2,32-17-8-7-9-18-32)39-46(41,42)33-19-14-16-29(25-33)15-10-13-24-43-23-12-6-5-11-22-38-27-34(40)30-20-21-35-31(26-30)28-44-37(3,4)45-35/h7-9,14,16-21,25-26,34,38-40H,5-6,10-13,15,22-24,27-28H2,1-4H3/t34-/m1/s1.

What are the key properties of 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide?

3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide has a molecular weight of 652.90 g/mol, XLogP of 6.77, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 69200495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).