4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H38N2O5S — CID 133252218

About 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133252218) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133252218
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NCCOc1ccccc1C(C)(C)C)O2
• InChI: InChI=1S/C31H38N2O5S/c1-30(2,3)22-16-17-27-25(20-22)33(39(35,36)23-12-8-7-9-13-23)21-28(38-27)29(34)32-18-19-37-26-15-11-10-14-24(26)31(4,5)6/h7-17,20,28H,18-19,21H2,1-6H3,(H,32,34)
• InChIKey: FSGGVDIOYBJQEP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133252218) is 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NCCOc1ccccc1C(C)(C)C)O2.

What is the InChIKey of 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is FSGGVDIOYBJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-30(2,3)22-16-17-27-25(20-22)33(39(35,36)23-12-8-7-9-13-23)21-28(38-27)29(34)32-18-19-37-26-15-11-10-14-24(26)31(4,5)6/h7-17,20,28H,18-19,21H2,1-6H3,(H,32,34).

What are the key properties of 4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 550.72 g/mol, XLogP of 5.43, 7 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-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133252218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).