N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C23H25FN4O2S3 — CID 66800823

About N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66800823) has the molecular formula C23H25FN4O2S3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 66800823
• Molecular Formula: C23H25FN4O2S3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
• InChI: InChI=1S/C23H25FN4O2S3/c1-16-19-15-17(24)7-8-20(19)31-23(16)33(29,30)25-9-4-10-27-11-13-28(14-12-27)22-18-5-2-3-6-21(18)32-26-22/h2-3,5-8,15,25H,4,9-14H2,1H3
• InChIKey: UVIRMXOGFYHFJB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 66800823) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12.

What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The InChIKey is UVIRMXOGFYHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S3/c1-16-19-15-17(24)7-8-20(19)31-23(16)33(29,30)25-9-4-10-27-11-13-28(14-12-27)22-18-5-2-3-6-21(18)32-26-22/h2-3,5-8,15,25H,4,9-14H2,1H3.

What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 504.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66800823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).