4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide

C22H23FN4O4S2 — CID 108742763

About 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide

4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide (PubChem CID 108742763) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
• PubChem CID: 108742763
• Molecular Formula: C22H23FN4O4S2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.11
• IUPAC Name: 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)CCC(=O)c4ccc(F)cc4)sc3c2)CC1
• InChI: InChI=1S/C22H23FN4O4S2/c1-26-10-12-27(13-11-26)33(30,31)17-6-7-18-20(14-17)32-22(24-18)25-21(29)9-8-19(28)15-2-4-16(23)5-3-15/h2-7,14H,8-13H2,1H3,(H,24,25,29)
• InChIKey: WNGLEWLTABXWFJ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The IUPAC name of 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide (CID 108742763) is 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide is CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)CCC(=O)c4ccc(F)cc4)sc3c2)CC1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The InChIKey is WNGLEWLTABXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-26-10-12-27(13-11-26)33(30,31)17-6-7-18-20(14-17)32-22(24-18)25-21(29)9-8-19(28)15-2-4-16(23)5-3-15/h2-7,14H,8-13H2,1H3,(H,24,25,29).

What are the key properties of 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide?

4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide has a molecular weight of 490.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108742763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).