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

C26H28N2O5S — CID 53096544

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

4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096544) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 53096544
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccccc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
• InChI: InChI=1S/C26H28N2O5S/c1-26(2,3)18-14-15-23-21(16-18)28(34(30,31)19-10-6-5-7-11-19)17-24(33-23)25(29)27-20-12-8-9-13-22(20)32-4/h5-16,24H,17H2,1-4H3,(H,27,29)
• InChIKey: SPSKDHMQENUGOC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.59
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-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096544) is 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccccc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1.

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

The InChIKey is SPSKDHMQENUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-26(2,3)18-14-15-23-21(16-18)28(34(30,31)19-10-6-5-7-11-19)17-24(33-23)25(29)27-20-12-8-9-13-22(20)32-4/h5-16,24H,17H2,1-4H3,(H,27,29).

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

4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.59, 5 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-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).