4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H28N2O5S — CID 133235974

About 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133235974) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133235974
• Molecular Formula: C31H28N2O5S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)Nc1ccc3c(c1)oc1ccccc13)O2
• InChI: InChI=1S/C31H28N2O5S/c1-31(2,3)20-13-16-27-25(17-20)33(39(35,36)22-9-5-4-6-10-22)19-29(38-27)30(34)32-21-14-15-24-23-11-7-8-12-26(23)37-28(24)18-21/h4-18,29H,19H2,1-3H3,(H,32,34)
• InChIKey: XSVNFLLEZMMFKN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133235974) is 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)Nc1ccc3c(c1)oc1ccccc13)O2.

What is the InChIKey of 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XSVNFLLEZMMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-31(2,3)20-13-16-27-25(17-20)33(39(35,36)22-9-5-4-6-10-22)19-29(38-27)30(34)32-21-14-15-24-23-11-7-8-12-26(23)37-28(24)18-21/h4-18,29H,19H2,1-3H3,(H,32,34).

What are the key properties of 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133235974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).