Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C₂₃H₂₄N₂O₆S — CID 159417250

About Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 159417250) has the molecular formula C₂₃H₂₄N₂O₆S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 159417250
• Molecular Formula: C₂₃H₂₄N₂O₆S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(-c3nc(C)co3)ccc2O1
• InChI: InChI=1S/C23H24N2O6S/c1-15-5-4-6-19(11-15)32(27,28)25-13-18(8-10-22(26)29-3)31-21-9-7-17(12-20(21)25)23-24-16(2)14-30-23/h4-7,9,11-12,14,18H,8,10,13H2,1-3H3/t18-/m0/s1
• InChIKey: LPHSTCRJIZCBCT-SFHVURJKSA-N
• XLogP: 3.87
• TPSA: 98.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 159417250) is methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(-c3nc(C)co3)ccc2O1.

What is the InChIKey of Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is LPHSTCRJIZCBCT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-15-5-4-6-19(11-15)32(27,28)25-13-18(8-10-22(26)29-3)31-21-9-7-17(12-20(21)25)23-24-16(2)14-30-23/h4-7,9,11-12,14,18H,8,10,13H2,1-3H3/t18-/m0/s1.

What are the key properties of Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 456.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 159417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159417250 — identifiers, structure, computed properties (public domain)

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