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

C28H29N3O6S — CID 43899147

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

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 43899147) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
• PubChem CID: 43899147
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
• SMILES: O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C28H29N3O6S/c32-27(29-18-21-7-4-5-8-22(21)19-30-14-6-11-28(30)33)20-31(38(34,35)24-9-2-1-3-10-24)23-12-13-25-26(17-23)37-16-15-36-25/h1-5,7-10,12-13,17H,6,11,14-16,18-20H2,(H,29,32)
• InChIKey: FBKGRRHDAJYELS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 43899147) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1=O.

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

The InChIKey is FBKGRRHDAJYELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c32-27(29-18-21-7-4-5-8-22(21)19-30-14-6-11-28(30)33)20-31(38(34,35)24-9-2-1-3-10-24)23-12-13-25-26(17-23)37-16-15-36-25/h1-5,7-10,12-13,17H,6,11,14-16,18-20H2,(H,29,32).

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

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 535.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 43899147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).