1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C21H24FN3O3S2 — CID 22550711

About 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 22550711) has the molecular formula C21H24FN3O3S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
• PubChem CID: 22550711
• Molecular Formula: C21H24FN3O3S2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.12
• IUPAC Name: 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
• SMILES: CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc21
• InChI: InChI=1S/C21H24FN3O3S2/c1-15-14-25(16(2)26)20-13-17(7-8-21(20)29-15)30(27,28)24-11-9-23(10-12-24)19-6-4-3-5-18(19)22/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: YDFTWVAFQLGBJA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The IUPAC name of 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 22550711) is 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The canonical SMILES for 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc21.

What is the InChIKey of 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The InChIKey is YDFTWVAFQLGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S2/c1-15-14-25(16(2)26)20-13-17(7-8-21(20)29-15)30(27,28)24-11-9-23(10-12-24)19-6-4-3-5-18(19)22/h3-8,13,15H,9-12,14H2,1-2H3.

What are the key properties of 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 449.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 22550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).