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

C26H30F2N2O7S — CID 129293220

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

3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129293220) has the molecular formula C26H30F2N2O7S and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129293220
• Molecular Formula: C26H30F2N2O7S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cnc(OCCO)c(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(C=C4CCC(F)(F)CC4)cc32)c1
• InChI: InChI=1S/C26H30F2N2O7S/c1-17-12-23(25(29-15-17)36-11-10-31)38(34,35)30-16-20(3-5-24(32)33)37-22-4-2-19(14-21(22)30)13-18-6-8-26(27,28)9-7-18/h2,4,12-15,20,31H,3,5-11,16H2,1H3,(H,32,33)/t20-/m0/s1
• InChIKey: OHCBYTINZGGMBO-FQEVSTJZSA-N
• XLogP: 4.17
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129293220) is 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cnc(OCCO)c(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(C=C4CCC(F)(F)CC4)cc32)c1.

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

The InChIKey is OHCBYTINZGGMBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30F2N2O7S/c1-17-12-23(25(29-15-17)36-11-10-31)38(34,35)30-16-20(3-5-24(32)33)37-22-4-2-19(14-21(22)30)13-18-6-8-26(27,28)9-7-18/h2,4,12-15,20,31H,3,5-11,16H2,1H3,(H,32,33)/t20-/m0/s1.

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

3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 552.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(4,4-difluorocyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129293220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).