N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

C19H21N5O7S — CID 50848356

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (PubChem CID 50848356) has the molecular formula C19H21N5O7S and a molecular weight of 463.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
• PubChem CID: 50848356
• Molecular Formula: C19H21N5O7S
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
• SMILES: Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c2n(C)c1=O
• InChI: InChI=1S/C19H21N5O7S/c1-22-16-15(17(26)24(3)19(27)23(16)2)21-18(22)32(28,29)9-6-14(25)20-11-4-5-12-13(10-11)31-8-7-30-12/h4-5,10H,6-9H2,1-3H3,(H,20,25)
• InChIKey: YZEOZKOPJCAEHK-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 143.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (CID 50848356) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c2n(C)c1=O.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?

The InChIKey is YZEOZKOPJCAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O7S/c1-22-16-15(17(26)24(3)19(27)23(16)2)21-18(22)32(28,29)9-6-14(25)20-11-4-5-12-13(10-11)31-8-7-30-12/h4-5,10H,6-9H2,1-3H3,(H,20,25).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide has a molecular weight of 463.47 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is sourced from PubChem (CID 50848356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).