2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C20H21N3O6S2 — CID 100541059

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100541059) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100541059
• Molecular Formula: C20H21N3O6S2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.09
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H21N3O6S2/c1-3-22-15-6-4-13(10-18(15)30-20(22)25)21-19(24)12-23(31(2,26)27)14-5-7-16-17(11-14)29-9-8-28-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: XEOLQIWCYAYHJW-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100541059) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is XEOLQIWCYAYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-3-22-15-6-4-13(10-18(15)30-20(22)25)21-19(24)12-23(31(2,26)27)14-5-7-16-17(11-14)29-9-8-28-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,24).

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 463.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100541059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).