2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide

C20H22FN5O2S2 — CID 133457533

About 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide

2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 133457533) has the molecular formula C20H22FN5O2S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide
• PubChem CID: 133457533
• Molecular Formula: C20H22FN5O2S2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccccc1N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
• InChI: InChI=1S/C20H22FN5O2S2/c1-22-30(27,28)18-5-3-2-4-17(18)25-10-12-26(13-11-25)20-24-23-19(29-20)14-15-6-8-16(21)9-7-15/h2-9,22H,10-14H2,1H3
• InChIKey: FFTZBZGIKJJUHD-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide (CID 133457533) is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.

What is the InChIKey of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide?

The InChIKey is FFTZBZGIKJJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S2/c1-22-30(27,28)18-5-3-2-4-17(18)25-10-12-26(13-11-25)20-24-23-19(29-20)14-15-6-8-16(21)9-7-15/h2-9,22H,10-14H2,1H3.

What are the key properties of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide?

2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 133457533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).