sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate

C28H32N2O10S — CID 140506536

About sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate

sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate (PubChem CID 140506536) has the molecular formula C28H32N2O10S and a molecular weight of 588.64 g/mol. Its IUPAC name is sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate
• PubChem CID: 140506536
• Molecular Formula: C28H32N2O10S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.18
• IUPAC Name: sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate
• SMILES: NS(=O)(=O)OC(=O)c1cccc(COC[C@@H]2COc3ccc(CCNC[C@H](O)c4ccc(O)c(CO)c4)cc3O2)c1
• InChI: InChI=1S/C28H32N2O10S/c29-41(35,36)40-28(34)21-3-1-2-19(10-21)15-37-16-23-17-38-26-7-4-18(11-27(26)39-23)8-9-30-13-25(33)20-5-6-24(32)22(12-20)14-31/h1-7,10-12,23,25,30-33H,8-9,13-17H2,(H2,29,35,36)/t23-,25+/m1/s1
• InChIKey: KZTMIQGEAYVMPP-NOZRDPDXSA-N
• XLogP: 1.47
• TPSA: 186.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate?

The IUPAC name of sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate (CID 140506536) is sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate.

What is the SMILES notation for sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate?

The canonical SMILES for sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate is NS(=O)(=O)OC(=O)c1cccc(COC[C@@H]2COc3ccc(CCNC[C@H](O)c4ccc(O)c(CO)c4)cc3O2)c1.

What is the InChIKey of sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate?

The InChIKey is KZTMIQGEAYVMPP-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H32N2O10S/c29-41(35,36)40-28(34)21-3-1-2-19(10-21)15-37-16-23-17-38-26-7-4-18(11-27(26)39-23)8-9-30-13-25(33)20-5-6-24(32)22(12-20)14-31/h1-7,10-12,23,25,30-33H,8-9,13-17H2,(H2,29,35,36)/t23-,25+/m1/s1.

What are the key properties of sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate?

sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate has a molecular weight of 588.64 g/mol, XLogP of 1.47, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate is sourced from PubChem (CID 140506536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).