4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

C40H32F10N6O5S4 — CID 162011689

About 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 162011689) has the molecular formula C40H32F10N6O5S4 and a molecular weight of 994.98 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
• PubChem CID: 162011689
• Molecular Formula: C40H32F10N6O5S4
• Molecular Weight: 994.98 g/mol
• Exact Mass: 994.12
• IUPAC Name: 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
• SMILES: COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1.Cc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1
• InChI: InChI=1S/C20H16F5N3O3S2.C20H16F5N3O2S2/c1-31-12-4-2-3-11(9-12)13-10-32-20(26-13)27-5-7-28(8-6-27)33(29,30)19-17(24)15(22)14(21)16(23)18(19)25;1-11-3-2-4-12(9-11)13-10-31-20(26-13)27-5-7-28(8-6-27)32(29,30)19-17(24)15(22)14(21)16(23)18(19)25/h2-4,9-10H,5-8H2,1H3;2-4,9-10H,5-8H2,1H3
• InChIKey: YTOILMFZCVQTFI-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 116.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.98
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The IUPAC name of 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 162011689) is 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

What is the SMILES notation for 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The canonical SMILES for 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1.Cc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c1.

What is the InChIKey of 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The InChIKey is YTOILMFZCVQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O3S2.C20H16F5N3O2S2/c1-31-12-4-2-3-11(9-12)13-10-32-20(26-13)27-5-7-28(8-6-27)33(29,30)19-17(24)15(22)14(21)16(23)18(19)25;1-11-3-2-4-12(9-11)13-10-31-20(26-13)27-5-7-28(8-6-27)32(29,30)19-17(24)15(22)14(21)16(23)18(19)25/h2-4,9-10H,5-8H2,1H3;2-4,9-10H,5-8H2,1H3.

What are the key properties of 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 994.98 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 162011689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).