4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C₇₅H₈₃F₆N₁₅O₁₀S₆ — CID 158894356

About 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158894356) has the molecular formula C₇₅H₈₃F₆N₁₅O₁₀S₆ and a molecular weight of 1660.97 g/mol. Its IUPAC name is 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158894356
• Molecular Formula: C₇₅H₈₃F₆N₁₅O₁₀S₆
• Molecular Weight: 1660.97 g/mol
• Exact Mass: 1659.47
• IUPAC Name: 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cc(F)c(F)cc21.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H24F3N5O4S2.C25H26FN5O3S2.C24H23F2N5O3S2.5H2/c1-25(2,34-11-9-17-3-4-18(15-21(17)34)26(27,28)29)23(36)32-12-13-33(22(35)16-32)19-5-7-20(8-6-19)40(37,38)31-24-30-10-14-39-24;1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31;1-16-14-29(18-2-4-19(5-3-18)36(33,34)28-24-27-7-11-35-24)9-10-31(16)23(32)15-30-8-6-17-12-20(25)21(26)13-22(17)30;;;;;/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31);3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);2-8,11-13,16H,9-10,14-15H2,1H3,(H,27,28);5*1H/t;17-,18+;;;;;;/m.1....../s1
• InChIKey: JEQKYWVCSULVIR-RVZXQBPESA-N
• XLogP: 14.01
• TPSA: 279.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.97
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158894356) is 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cc(F)c(F)cc21.C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is JEQKYWVCSULVIR-RVZXQBPESA-N. The full InChI is InChI=1S/C26H24F3N5O4S2.C25H26FN5O3S2.C24H23F2N5O3S2.5H2/c1-25(2,34-11-9-17-3-4-18(15-21(17)34)26(27,28)29)23(36)32-12-13-33(22(35)16-32)19-5-7-20(8-6-19)40(37,38)31-24-30-10-14-39-24;1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31;1-16-14-29(18-2-4-19(5-3-18)36(33,34)28-24-27-7-11-35-24)9-10-31(16)23(32)15-30-8-6-17-12-20(25)21(26)13-22(17)30;;;;;/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31);3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);2-8,11-13,16H,9-10,14-15H2,1H3,(H,27,28);5*1H/t;17-,18+;;;;;;/m.1....../s1.

What are the key properties of 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1660.97 g/mol, XLogP of 14.01, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158894356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158894356 — identifiers, structure, computed properties (public domain)

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