2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C22H25N3O6S — CID 30252683

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 30252683) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• PubChem CID: 30252683
• Molecular Formula: C22H25N3O6S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• SMILES: Cc1cc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1N1CCCC1=O
• InChI: InChI=1S/C22H25N3O6S/c1-15-12-16(5-7-18(15)24-9-3-4-22(24)27)23-21(26)14-25(32(2,28)29)17-6-8-19-20(13-17)31-11-10-30-19/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,26)
• InChIKey: ONDFSHIEHHYKCF-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 30252683) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is Cc1cc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1N1CCCC1=O.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The InChIKey is ONDFSHIEHHYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15-12-16(5-7-18(15)24-9-3-4-22(24)27)23-21(26)14-25(32(2,28)29)17-6-8-19-20(13-17)31-11-10-30-19/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,26).

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 459.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 30252683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).