6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H16BrClF2N2O3S — CID 68902529

About 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68902529) has the molecular formula C19H16BrClF2N2O3S and a molecular weight of 505.77 g/mol. Its IUPAC name is 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 68902529
• Molecular Formula: C19H16BrClF2N2O3S
• Molecular Weight: 505.77 g/mol
• Exact Mass: 503.97
• IUPAC Name: 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)c2cc(Cl)c(F)cc2F)CC1
• InChI: InChI=1S/C19H16BrClF2N2O3S/c20-12-1-2-17-11(7-12)10-28-19(26)25(17)13-3-5-24(6-4-13)29(27)18-8-14(21)15(22)9-16(18)23/h1-2,7-9,13H,3-6,10H2
• InChIKey: CYAMKFTUEJBVJW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.77
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68902529) is 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)c2cc(Cl)c(F)cc2F)CC1.

What is the InChIKey of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is CYAMKFTUEJBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF2N2O3S/c20-12-1-2-17-11(7-12)10-28-19(26)25(17)13-3-5-24(6-4-13)29(27)18-8-14(21)15(22)9-16(18)23/h1-2,7-9,13H,3-6,10H2.

What are the key properties of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 505.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68902529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).