2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C19H19N3O6S2 — CID 100530580

About 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100530580) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100530580
• Molecular Formula: C19H19N3O6S2
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.07
• IUPAC Name: 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O6S2/c1-3-30(25,26)22(13-5-7-15-16(9-13)28-11-27-15)10-18(23)20-12-4-6-14-17(8-12)29-19(24)21(14)2/h4-9H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: PTJXVPDYLCHYFG-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100530580) is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is PTJXVPDYLCHYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-3-30(25,26)22(13-5-7-15-16(9-13)28-11-27-15)10-18(23)20-12-4-6-14-17(8-12)29-19(24)21(14)2/h4-9H,3,10-11H2,1-2H3,(H,20,23).

What are the key properties of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100530580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).