6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C17H16ClN5O6S — CID 25488232

About 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 25488232) has the molecular formula C17H16ClN5O6S and a molecular weight of 453.86 g/mol. Its IUPAC name is 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 25488232
• Molecular Formula: C17H16ClN5O6S
• Molecular Weight: 453.86 g/mol
• Exact Mass: 453.05
• IUPAC Name: 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(=O)[nH]n4)CC3)c(Cl)cc2N1
• InChI: InChI=1S/C17H16ClN5O6S/c18-10-7-12-13(29-9-16(25)19-12)8-14(10)30(27,28)23-5-3-22(4-6-23)17(26)11-1-2-15(24)21-20-11/h1-2,7-8H,3-6,9H2,(H,19,25)(H,21,24)
• InChIKey: QSOUDEGCJVGXET-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 141.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.86
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 25488232) is 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(=O)[nH]n4)CC3)c(Cl)cc2N1.

What is the InChIKey of 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The InChIKey is QSOUDEGCJVGXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O6S/c18-10-7-12-13(29-9-16(25)19-12)8-14(10)30(27,28)23-5-3-22(4-6-23)17(26)11-1-2-15(24)21-20-11/h1-2,7-8H,3-6,9H2,(H,19,25)(H,21,24).

What are the key properties of 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 453.86 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25488232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).