4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H24N2O6S — CID 133250686

About 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133250686) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133250686
• Molecular Formula: C25H24N2O6S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.14
• IUPAC Name: 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)OC(C(=O)NCC1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H24N2O6S/c1-17-11-12-20-23(13-17)33-24(15-27(20)34(29,30)19-7-3-2-4-8-19)25(28)26-14-18-16-31-21-9-5-6-10-22(21)32-18/h2-13,18,24H,14-16H2,1H3,(H,26,28)
• InChIKey: UJQMMHOXHSZGJB-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133250686) is 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C(=O)NCC1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UJQMMHOXHSZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-17-11-12-20-23(13-17)33-24(15-27(20)34(29,30)19-7-3-2-4-8-19)25(28)26-14-18-16-31-21-9-5-6-10-22(21)32-18/h2-13,18,24H,14-16H2,1H3,(H,26,28).

What are the key properties of 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133250686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).