1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide

C21H21N3O7S — CID 75412759

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide (PubChem CID 75412759) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
• PubChem CID: 75412759
• Molecular Formula: C21H21N3O7S
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.11
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
• SMILES: O=C1COc2ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2N1
• InChI: InChI=1S/C21H21N3O7S/c25-20-12-31-17-5-3-13(10-15(17)23-20)22-21(26)16-2-1-7-24(16)32(27,28)14-4-6-18-19(11-14)30-9-8-29-18/h3-6,10-11,16H,1-2,7-9,12H2,(H,22,26)(H,23,25)
• InChIKey: QRDRTWYCOMZIDJ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide (CID 75412759) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide is O=C1COc2ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2N1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide?

The InChIKey is QRDRTWYCOMZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c25-20-12-31-17-5-3-13(10-15(17)23-20)22-21(26)16-2-1-7-24(16)32(27,28)14-4-6-18-19(11-14)30-9-8-29-18/h3-6,10-11,16H,1-2,7-9,12H2,(H,22,26)(H,23,25).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75412759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).