3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one

C28H28N2O7S — CID 158039327

About 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one

3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one (PubChem CID 158039327) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one
• PubChem CID: 158039327
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one
• SMILES: COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCCOC2=NOC(=O)C2)O3)c1
• InChI: InChI=1S/C28H28N2O7S/c1-19-6-3-10-24(14-19)38(32,33)30-18-23(9-5-13-35-27-17-28(31)37-29-27)36-26-12-11-21(16-25(26)30)20-7-4-8-22(15-20)34-2/h3-4,6-8,10-12,14-16,23H,5,9,13,17-18H2,1-2H3/t23-/m0/s1
• InChIKey: FIDSIOOXLCZJAP-QHCPKHFHSA-N
• XLogP: 4.68
• TPSA: 103.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one?

The IUPAC name of 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one (CID 158039327) is 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one.

What is the SMILES notation for 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one?

The canonical SMILES for 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one is COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCCOC2=NOC(=O)C2)O3)c1.

What is the InChIKey of 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one?

The InChIKey is FIDSIOOXLCZJAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-19-6-3-10-24(14-19)38(32,33)30-18-23(9-5-13-35-27-17-28(31)37-29-27)36-26-12-11-21(16-25(26)30)20-7-4-8-22(15-20)34-2/h3-4,6-8,10-12,14-16,23H,5,9,13,17-18H2,1-2H3/t23-/m0/s1.

What are the key properties of 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one?

3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one has a molecular weight of 536.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 158039327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).