2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide

C23H27N3O5S — CID 20900883

About 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 20900883) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 20900883
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
• InChI: InChI=1S/C23H27N3O5S/c1-16(2)17-5-7-18(8-6-17)24-22(27)14-26-20-13-19(9-10-21(20)31-15-23(26)28)32(29,30)25-11-3-4-12-25/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: ZDTIMIVLMPEMIE-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 20900883) is 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1.

What is the InChIKey of 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ZDTIMIVLMPEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-16(2)17-5-7-18(8-6-17)24-22(27)14-26-20-13-19(9-10-21(20)31-15-23(26)28)32(29,30)25-11-3-4-12-25/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,24,27).

What are the key properties of 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide?

2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 20900883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).