4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide

C20H21N3O4S — CID 90130247

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide (PubChem CID 90130247) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide
• PubChem CID: 90130247
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide
• SMILES: Cc1cc(N2COCCS2(=O)=O)ccc1C(=O)Nc1ccc2ccn(C)c2c1
• InChI: InChI=1S/C20H21N3O4S/c1-14-11-17(23-13-27-9-10-28(23,25)26)5-6-18(14)20(24)21-16-4-3-15-7-8-22(2)19(15)12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: RVRJDDFJQCGIOB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide?

The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide (CID 90130247) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide.

What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide?

The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide is Cc1cc(N2COCCS2(=O)=O)ccc1C(=O)Nc1ccc2ccn(C)c2c1.

What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide?

The InChIKey is RVRJDDFJQCGIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-11-17(23-13-27-9-10-28(23,25)26)5-6-18(14)20(24)21-16-4-3-15-7-8-22(2)19(15)12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24).

What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide?

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide has a molecular weight of 399.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide is sourced from PubChem (CID 90130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).