[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H20N2O7S — CID 2120588

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2120588) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 2120588
• Molecular Formula: C19H20N2O7S
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.10
• IUPAC Name: [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C19H20N2O7S/c20-29(24,25)14-7-5-13(6-8-14)9-10-21-18(22)12-27-19(23)17-11-26-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,21,22)(H2,20,24,25)/t17-/m0/s1
• InChIKey: RFJBTCYZGUTNCR-KRWDZBQOSA-N
• XLogP: 0.38
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2120588) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1.

What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is RFJBTCYZGUTNCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O7S/c20-29(24,25)14-7-5-13(6-8-14)9-10-21-18(22)12-27-19(23)17-11-26-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,21,22)(H2,20,24,25)/t17-/m0/s1.

What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2120588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).