N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C22H22N4O6S — CID 53204908

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 53204908) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• PubChem CID: 53204908
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• SMILES: Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O6S/c1-14-4-6-16(20-24-21(32-25-20)22(27)26-8-2-3-9-26)11-19(14)33(28,29)23-12-15-5-7-17-18(10-15)31-13-30-17/h4-7,10-11,23H,2-3,8-9,12-13H2,1H3
• InChIKey: IPZNUDUYFSGSRU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 53204908) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

The InChIKey is IPZNUDUYFSGSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-14-4-6-16(20-24-21(32-25-20)22(27)26-8-2-3-9-26)11-19(14)33(28,29)23-12-15-5-7-17-18(10-15)31-13-30-17/h4-7,10-11,23H,2-3,8-9,12-13H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 470.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 53204908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).