6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H17BrClN3O6S — CID 58792897

About 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792897) has the molecular formula C19H17BrClN3O6S and a molecular weight of 530.78 g/mol. Its IUPAC name is 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 58792897
• Molecular Formula: C19H17BrClN3O6S
• Molecular Weight: 530.78 g/mol
• Exact Mass: 528.97
• IUPAC Name: 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C19H17BrClN3O6S/c20-13-1-4-17-12(9-13)11-30-19(25)23(17)14-5-7-22(8-6-14)31(28,29)15-2-3-16(21)18(10-15)24(26)27/h1-4,9-10,14H,5-8,11H2
• InChIKey: VCMBBZAEERBSED-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792897) is 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

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

The canonical SMILES for 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.

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

The InChIKey is VCMBBZAEERBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O6S/c20-13-1-4-17-12(9-13)11-30-19(25)23(17)14-5-7-22(8-6-14)31(28,29)15-2-3-16(21)18(10-15)24(26)27/h1-4,9-10,14H,5-8,11H2.

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

6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 530.78 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).