5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide

C23H21ClF2N2O2S2 — CID 145406650

About 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide

5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 145406650) has the molecular formula C23H21ClF2N2O2S2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
• PubChem CID: 145406650
• Molecular Formula: C23H21ClF2N2O2S2
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.07
• IUPAC Name: 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
• SMILES: CC(Oc1cc(F)c(S(=O)Nc2cscn2)cc1Cl)C1CCCC=C1c1ccc(F)cc1
• InChI: InChI=1S/C23H21ClF2N2O2S2/c1-14(17-4-2-3-5-18(17)15-6-8-16(25)9-7-15)30-21-11-20(26)22(10-19(21)24)32(29)28-23-12-31-13-27-23/h5-14,17,28H,2-4H2,1H3
• InChIKey: VWOJCCSVOFTQIL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 145406650) is 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide.

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

The canonical SMILES for 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide is CC(Oc1cc(F)c(S(=O)Nc2cscn2)cc1Cl)C1CCCC=C1c1ccc(F)cc1.

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

The InChIKey is VWOJCCSVOFTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O2S2/c1-14(17-4-2-3-5-18(17)15-6-8-16(25)9-7-15)30-21-11-20(26)22(10-19(21)24)32(29)28-23-12-31-13-27-23/h5-14,17,28H,2-4H2,1H3.

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

5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 495.02 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 145406650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).