3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C20H20FN3O3S2 — CID 41115492

About 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 41115492) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 41115492
• Molecular Formula: C20H20FN3O3S2
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.09
• IUPAC Name: 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• SMILES: O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
• InChI: InChI=1S/C20H20FN3O3S2/c21-15-6-7-17-18(14-15)28-20(22-17)24-11-9-23(10-12-24)19(25)8-13-29(26,27)16-4-2-1-3-5-16/h1-7,14H,8-13H2
• InChIKey: ARGGYULYRNGVNU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 41115492) is 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1.

What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The InChIKey is ARGGYULYRNGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c21-15-6-7-17-18(14-15)28-20(22-17)24-11-9-23(10-12-24)19(25)8-13-29(26,27)16-4-2-1-3-5-16/h1-7,14H,8-13H2.

What are the key properties of 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 433.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 41115492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).