N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

C23H27N3O7S — CID 53006281

About N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 53006281) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53006281
• Molecular Formula: C23H27N3O7S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.16
• IUPAC Name: N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(OC)c(CNC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
• InChI: InChI=1S/C23H27N3O7S/c1-14-9-17-20(33-13-22(27)25-17)11-21(14)34(29,30)26-8-4-5-18(26)23(28)24-12-15-10-16(31-2)6-7-19(15)32-3/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: XKWTZIQGUULMQW-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 53006281) is N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1.

What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?

The InChIKey is XKWTZIQGUULMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-14-9-17-20(33-13-22(27)25-17)11-21(14)34(29,30)26-8-4-5-18(26)23(28)24-12-15-10-16(31-2)6-7-19(15)32-3/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3,(H,24,28)(H,25,27).

What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?

N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53006281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).