3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C25H22F3NO6S — CID 159678470

About 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 159678470) has the molecular formula C25H22F3NO6S and a molecular weight of 521.51 g/mol. Its IUPAC name is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 159678470
• Molecular Formula: C25H22F3NO6S
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.11
• IUPAC Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c1
• InChI: InChI=1S/C25H22F3NO6S/c1-16-4-2-7-21(12-16)36(32,33)29-15-20(9-11-24(30)31)34-23-10-8-18(14-22(23)29)17-5-3-6-19(13-17)35-25(26,27)28/h2-8,10,12-14,20H,9,11,15H2,1H3,(H,30,31)/t20-/m0/s1
• InChIKey: MUXJGJPYUOJESZ-FQEVSTJZSA-N
• XLogP: 5.38
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 159678470) is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c1.

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

The InChIKey is MUXJGJPYUOJESZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22F3NO6S/c1-16-4-2-7-21(12-16)36(32,33)29-15-20(9-11-24(30)31)34-23-10-8-18(14-22(23)29)17-5-3-6-19(13-17)35-25(26,27)28/h2-8,10,12-14,20H,9,11,15H2,1H3,(H,30,31)/t20-/m0/s1.

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

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 521.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 159678470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).