(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O7S — CID 125065321

About (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125065321) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125065321
• Molecular Formula: C26H28N2O7S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.16
• IUPAC Name: (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C26H28N2O7S/c1-18-8-13-22-21(16-18)28(36(30,31)20-11-9-19(32-2)10-12-20)17-25(35-22)26(29)27-14-15-34-24-7-5-4-6-23(24)33-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29)/t25-/m1/s1
• InChIKey: PAPCOUUMPOLBNU-RUZDIDTESA-N
• XLogP: 3.16
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125065321) is (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(C)cc32)cc1.

What is the InChIKey of (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PAPCOUUMPOLBNU-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-18-8-13-22-21(16-18)28(36(30,31)20-11-9-19(32-2)10-12-20)17-25(35-22)26(29)27-14-15-34-24-7-5-4-6-23(24)33-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29)/t25-/m1/s1.

What are the key properties of (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125065321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).