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

C24H27FN4O2S3 — CID 66800916

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66800916) has the molecular formula C24H27FN4O2S3 and a molecular weight of 518.71 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 66800916
• Molecular Formula: C24H27FN4O2S3
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
• InChI: InChI=1S/C24H27FN4O2S3/c1-17-20-16-18(25)8-9-21(20)32-24(17)34(30,31)26-10-4-5-11-28-12-14-29(15-13-28)23-19-6-2-3-7-22(19)33-27-23/h2-3,6-9,16,26H,4-5,10-15H2,1H3
• InChIKey: OIEGDDBPBCGRNO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	4.84
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-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 66800916) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

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

The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12.

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

The InChIKey is OIEGDDBPBCGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S3/c1-17-20-16-18(25)8-9-21(20)32-24(17)34(30,31)26-10-4-5-11-28-12-14-29(15-13-28)23-19-6-2-3-7-22(19)33-27-23/h2-3,6-9,16,26H,4-5,10-15H2,1H3.

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 518.71 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66800916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).