N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C25H24FN5O3S2 — CID 98209513

About N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 98209513) has the molecular formula C25H24FN5O3S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 98209513
• Molecular Formula: C25H24FN5O3S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.13
• IUPAC Name: N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C25H24FN5O3S2/c26-19-9-4-5-11-22(19)30-13-15-31(16-14-30)25(32)21(17-18-7-2-1-3-8-18)29-36(33,34)23-12-6-10-20-24(23)28-35-27-20/h1-12,21,29H,13-17H2/t21-/m1/s1
• InChIKey: YWFRIGWWVBMUAR-OAQYLSRUSA-N
• XLogP: 3.07
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 98209513) is N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is YWFRIGWWVBMUAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24FN5O3S2/c26-19-9-4-5-11-22(19)30-13-15-31(16-14-30)25(32)21(17-18-7-2-1-3-8-18)29-36(33,34)23-12-6-10-20-24(23)28-35-27-20/h1-12,21,29H,13-17H2/t21-/m1/s1.

What are the key properties of N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?

N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 98209513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).