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

C21H23N3O4S2 — CID 26843240

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

3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 26843240) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 26843240
• Molecular Formula: C21H23N3O4S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.11
• IUPAC Name: 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• SMILES: COc1ccc2nc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)sc2c1
• InChI: InChI=1S/C21H23N3O4S2/c1-28-16-7-8-18-19(15-16)29-21(22-18)24-12-10-23(11-13-24)20(25)9-14-30(26,27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
• InChIKey: SGXXNPBTJZNQOA-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 26843240) is 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is COc1ccc2nc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)sc2c1.

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

The InChIKey is SGXXNPBTJZNQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-28-16-7-8-18-19(15-16)29-21(22-18)24-12-10-23(11-13-24)20(25)9-14-30(26,27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.

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

3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 445.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 26843240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).