[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

C23H19N3O10S — CID 25043847

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (PubChem CID 25043847) has the molecular formula C23H19N3O10S and a molecular weight of 529.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
• PubChem CID: 25043847
• Molecular Formula: C23H19N3O10S
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.08
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
• SMILES: O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H19N3O10S/c27-19-7-6-17(37(32,33)25-14-1-4-16(5-2-14)26(30)31)12-18(19)23(29)36-13-22(28)24-15-3-8-20-21(11-15)35-10-9-34-20/h1-8,11-12,25,27H,9-10,13H2,(H,24,28)
• InChIKey: WOMPCSFKYXURLO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 183.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (CID 25043847) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?

The InChIKey is WOMPCSFKYXURLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O10S/c27-19-7-6-17(37(32,33)25-14-1-4-16(5-2-14)26(30)31)12-18(19)23(29)36-13-22(28)24-15-3-8-20-21(11-15)35-10-9-34-20/h1-8,11-12,25,27H,9-10,13H2,(H,24,28).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 529.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25043847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).