4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C20H21N3O6S2 — CID 100530253

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 100530253) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• PubChem CID: 100530253
• Molecular Formula: C20H21N3O6S2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.09
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
• SMILES: Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H21N3O6S2/c1-22-15-7-5-13(10-18(15)30-20(22)25)21-19(24)4-3-9-23(31(2,26)27)14-6-8-16-17(11-14)29-12-28-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)
• InChIKey: UIXKRWSVAKXDBR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 100530253) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

The InChIKey is UIXKRWSVAKXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-22-15-7-5-13(10-18(15)30-20(22)25)21-19(24)4-3-9-23(31(2,26)27)14-6-8-16-17(11-14)29-12-28-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24).

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 463.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 100530253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).