3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C24H23FN2O5S — CID 160774413

About 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 160774413) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 160774413
• Molecular Formula: C24H23FN2O5S
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.13
• IUPAC Name: 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cc(F)cnc4C)cc32)c1
• InChI: InChI=1S/C24H23FN2O5S/c1-15-4-3-5-20(10-15)33(30,31)27-14-19(7-9-24(28)29)32-23-8-6-17(11-22(23)27)21-12-18(25)13-26-16(21)2/h3-6,8,10-13,19H,7,9,14H2,1-2H3,(H,28,29)/t19-/m0/s1
• InChIKey: RZTFUGVWXCNAOP-IBGZPJMESA-N
• XLogP: 4.33
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 160774413) is 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cc(F)cnc4C)cc32)c1.

What is the InChIKey of 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is RZTFUGVWXCNAOP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-15-4-3-5-20(10-15)33(30,31)27-14-19(7-9-24(28)29)32-23-8-6-17(11-22(23)27)21-12-18(25)13-26-16(21)2/h3-6,8,10-13,19H,7,9,14H2,1-2H3,(H,28,29)/t19-/m0/s1.

What are the key properties of 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 470.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 160774413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).