1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C19H19BrClN3O4S — CID 58792880

About 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792880) has the molecular formula C19H19BrClN3O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
• PubChem CID: 58792880
• Molecular Formula: C19H19BrClN3O4S
• Molecular Weight: 500.80 g/mol
• Exact Mass: 499.00
• IUPAC Name: 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
• SMILES: Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cnc(Cl)c(Br)c3)CC1)C(=O)OC2
• InChI: InChI=1S/C19H19BrClN3O4S/c1-12-3-2-4-13-11-28-19(25)24(17(12)13)14-5-7-23(8-6-14)29(26,27)15-9-16(20)18(21)22-10-15/h2-4,9-10,14H,5-8,11H2,1H3
• InChIKey: TZVOVGJUABOZLK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.80
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 58792880) is 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cnc(Cl)c(Br)c3)CC1)C(=O)OC2.

What is the InChIKey of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The InChIKey is TZVOVGJUABOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S/c1-12-3-2-4-13-11-28-19(25)24(17(12)13)14-5-7-23(8-6-14)29(26,27)15-9-16(20)18(21)22-10-15/h2-4,9-10,14H,5-8,11H2,1H3.

What are the key properties of 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 500.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).