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

C22H25N3O6S — CID 53009247

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

N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 53009247) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53009247
• Molecular Formula: C22H25N3O6S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
• InChI: InChI=1S/C22H25N3O6S/c1-14-10-17-19(31-13-21(26)24-17)11-20(14)32(28,29)25-9-3-4-18(25)22(27)23-12-15-5-7-16(30-2)8-6-15/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: GFVISKCWJMIOSX-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• 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	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 53009247) is N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1.

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

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

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

N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53009247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).