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

C22H25N3O7S — CID 53068321

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

N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 53068321) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53068321
• Molecular Formula: C22H25N3O7S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
• InChI: InChI=1S/C22H25N3O7S/c1-13-9-15-19(32-12-21(26)23-15)11-20(13)33(28,29)25-8-4-5-17(25)22(27)24-16-10-14(30-2)6-7-18(16)31-3/h6-7,9-11,17H,4-5,8,12H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MOMRMVBAFJHIGW-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 53068321) is N-(2,5-dimethoxyphenyl)-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)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?

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

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

The InChIKey is MOMRMVBAFJHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-13-9-15-19(32-12-21(26)23-15)11-20(13)33(28,29)25-8-4-5-17(25)22(27)24-16-10-14(30-2)6-7-18(16)31-3/h6-7,9-11,17H,4-5,8,12H2,1-3H3,(H,23,26)(H,24,27).

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

N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).