[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C23H25FN4O4S2 — CID 16923913

About [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16923913) has the molecular formula C23H25FN4O4S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 16923913
• Molecular Formula: C23H25FN4O4S2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.13
• IUPAC Name: [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: COc1ccc2nc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1
• InChI: InChI=1S/C23H25FN4O4S2/c1-32-17-6-9-19-21(15-17)33-23(25-19)27-13-11-26(12-14-27)22(29)20-3-2-10-28(20)34(30,31)18-7-4-16(24)5-8-18/h4-9,15,20H,2-3,10-14H2,1H3
• InChIKey: XQKDKMULPIYWSJ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16923913) is [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc2nc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1.

What is the InChIKey of [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is XQKDKMULPIYWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S2/c1-32-17-6-9-19-21(15-17)33-23(25-19)27-13-11-26(12-14-27)22(29)20-3-2-10-28(20)34(30,31)18-7-4-16(24)5-8-18/h4-9,15,20H,2-3,10-14H2,1H3.

What are the key properties of [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 504.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).