4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

C21H23ClN4O3S3 — CID 110827897

About 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (PubChem CID 110827897) has the molecular formula C21H23ClN4O3S3 and a molecular weight of 511.09 g/mol. Its IUPAC name is 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 110827897
• Molecular Formula: C21H23ClN4O3S3
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.06
• IUPAC Name: 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C21H23ClN4O3S3/c1-3-26(4-2)32(28,29)18-11-7-16(8-12-18)19(27)13-23-20-24-25-21(31-20)30-14-15-5-9-17(22)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)
• InChIKey: ZKXFEPFHTSMHBW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (CID 110827897) is 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?

The InChIKey is ZKXFEPFHTSMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S3/c1-3-26(4-2)32(28,29)18-11-7-16(8-12-18)19(27)13-23-20-24-25-21(31-20)30-14-15-5-9-17(22)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,24).

What are the key properties of 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?

4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 511.09 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 110827897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).