6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H28N2O6S — CID 133250684

About 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133250684) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133250684
• Molecular Formula: C23H28N2O6S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.17
• IUPAC Name: 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCC1COc3ccccc3O1)O2
• InChI: InChI=1S/C23H28N2O6S/c1-23(2,3)15-9-10-18-17(11-15)25(32(4,27)28)13-21(31-18)22(26)24-12-16-14-29-19-7-5-6-8-20(19)30-16/h5-11,16,21H,12-14H2,1-4H3,(H,24,26)
• InChIKey: KWXUHYCSHDLUQZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133250684) is 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCC1COc3ccccc3O1)O2.

What is the InChIKey of 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is KWXUHYCSHDLUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-23(2,3)15-9-10-18-17(11-15)25(32(4,27)28)13-21(31-18)22(26)24-12-16-14-29-19-7-5-6-8-20(19)30-16/h5-11,16,21H,12-14H2,1-4H3,(H,24,26).

What are the key properties of 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133250684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).