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

C20H20ClN3O5S — CID 53068305

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

N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 53068305) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 53068305
• Molecular Formula: C20H20ClN3O5S
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.08
• IUPAC Name: N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1cccc(Cl)c1)OCC(=O)N2
• InChI: InChI=1S/C20H20ClN3O5S/c1-12-8-15-17(29-11-19(25)23-15)10-18(12)30(27,28)24-7-3-6-16(24)20(26)22-14-5-2-4-13(21)9-14/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: JZNMERMODAUVDQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 53068305) is N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)Nc1cccc(Cl)c1)OCC(=O)N2.

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

The InChIKey is JZNMERMODAUVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-12-8-15-17(29-11-19(25)23-15)10-18(12)30(27,28)24-7-3-6-16(24)20(26)22-14-5-2-4-13(21)9-14/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,22,26)(H,23,25).

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

N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).