6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one

C20H21BrN4O5S — CID 53005879

About 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one

6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 53005879) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 53005879
• Molecular Formula: C20H21BrN4O5S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.04
• IUPAC Name: 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
• SMILES: CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4cncc(Br)c4)CC3)cc2NC1=O
• InChI: InChI=1S/C20H21BrN4O5S/c1-2-17-19(26)23-16-10-15(3-4-18(16)30-17)31(28,29)25-7-5-24(6-8-25)20(27)13-9-14(21)12-22-11-13/h3-4,9-12,17H,2,5-8H2,1H3,(H,23,26)
• InChIKey: QWXPZMGUUKHIEA-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (CID 53005879) is 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4cncc(Br)c4)CC3)cc2NC1=O.

What is the InChIKey of 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?

The InChIKey is QWXPZMGUUKHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c1-2-17-19(26)23-16-10-15(3-4-18(16)30-17)31(28,29)25-7-5-24(6-8-25)20(27)13-9-14(21)12-22-11-13/h3-4,9-12,17H,2,5-8H2,1H3,(H,23,26).

What are the key properties of 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?

6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 509.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53005879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).