4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H20ClF2N3O2S3 — CID 145406244

About 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 145406244) has the molecular formula C22H20ClF2N3O2S3 and a molecular weight of 528.07 g/mol. Its IUPAC name is 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 145406244
• Molecular Formula: C22H20ClF2N3O2S3
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.04
• IUPAC Name: 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: NC1CCC=C(c2ccc(F)cc2)C1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C22H20ClF2N3O2S3/c23-17-10-21(33(29,30)28-22-27-8-9-31-22)18(25)11-20(17)32-12-16-15(2-1-3-19(16)26)13-4-6-14(24)7-5-13/h2,4-11,16,19H,1,3,12,26H2,(H,27,28)
• InChIKey: ISAZBDJAFDNKIN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 145406244) is 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1CCC=C(c2ccc(F)cc2)C1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

What is the InChIKey of 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is ISAZBDJAFDNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2S3/c23-17-10-21(33(29,30)28-22-27-8-9-31-22)18(25)11-20(17)32-12-16-15(2-1-3-19(16)26)13-4-6-14(24)7-5-13/h2,4-11,16,19H,1,3,12,26H2,(H,27,28).

What are the key properties of 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 528.07 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145406244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).