ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

C22H26N2O7S — CID 19260279

About ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (PubChem CID 19260279) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
• PubChem CID: 19260279
• Molecular Formula: C22H26N2O7S
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.15
• IUPAC Name: ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C22H26N2O7S/c1-4-29-22(26)16-5-7-17(8-6-16)24(14-21(25)23-15(2)3)32(27,28)18-9-10-19-20(13-18)31-12-11-30-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,25)
• InChIKey: SUBWGYPQEDOMKA-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?

The IUPAC name of ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (CID 19260279) is ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?

The canonical SMILES for ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is CCOC(=O)c1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?

The InChIKey is SUBWGYPQEDOMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-4-29-22(26)16-5-7-17(8-6-16)24(14-21(25)23-15(2)3)32(27,28)18-9-10-19-20(13-18)31-12-11-30-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,25).

What are the key properties of ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?

ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate has a molecular weight of 462.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is sourced from PubChem (CID 19260279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).