(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

C26H24ClF2N3O5S — CID 46351939

About (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 46351939) has the molecular formula C26H24ClF2N3O5S and a molecular weight of 564.01 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• PubChem CID: 46351939
• Molecular Formula: C26H24ClF2N3O5S
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.11
• IUPAC Name: (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• SMILES: Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C26H24ClF2N3O5S/c1-16-25(24(37-30-16)6-3-17-2-5-20(28)15-21(17)29)38(34,35)31-10-8-18(9-11-31)26(33)32-12-13-36-23-7-4-19(27)14-22(23)32/h2-7,14-15,18H,8-13H2,1H3/b6-3+
• InChIKey: DILNDUPCCGCOHK-ZZXKWVIFSA-N
• XLogP: 4.91
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 46351939) is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccc(Cl)cc32)CC1.

What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The InChIKey is DILNDUPCCGCOHK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5S/c1-16-25(24(37-30-16)6-3-17-2-5-20(28)15-21(17)29)38(34,35)31-10-8-18(9-11-31)26(33)32-12-13-36-23-7-4-19(27)14-22(23)32/h2-7,14-15,18H,8-13H2,1H3/b6-3+.

What are the key properties of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 564.01 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46351939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).