4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C72H77ClF3N17O10S6 — CID 157394654

About 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 157394654) has the molecular formula C72H77ClF3N17O10S6 and a molecular weight of 1625.37 g/mol. Its IUPAC name is 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 157394654
• Molecular Formula: C72H77ClF3N17O10S6
• Molecular Weight: 1625.37 g/mol
• Exact Mass: 1623.40
• IUPAC Name: 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CC1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)Cn1ccc2ccc(Cl)cc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)C(C)n4ccc5ccccc54)CC3)cc2)n1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H22F3N5O4S2.C24H26N6O3S2.C23H23ClN6O3S2.3H2/c1-16(32-10-8-17-2-3-18(14-21(17)32)25(26,27)28)23(35)31-11-12-33(22(34)15-31)19-4-6-20(7-5-19)39(36,37)30-24-29-9-13-38-24;1-17(30-12-11-19-5-3-4-6-22(19)30)23(31)29-15-13-28(14-16-29)20-7-9-21(10-8-20)35(32,33)27-24-25-18(2)26-34-24;1-16-13-28(19-4-6-20(7-5-19)35(32,33)27-23-25-15-26-34-23)10-11-30(16)22(31)14-29-9-8-17-2-3-18(24)12-21(17)29;;;/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30);3-12,17H,13-16H2,1-2H3,(H,25,26,27);2-9,12,15-16H,10-11,13-14H2,1H3,(H,25,26,27);3*1H/t16-;;;;;/m0...../s1
• InChIKey: BMKQEVSEBKNMKC-KVDBKFDSSA-N
• XLogP: 12.29
• TPSA: 305.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.37
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 157394654) is 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)Cn1ccc2ccc(Cl)cc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)C(C)n4ccc5ccccc54)CC3)cc2)n1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is BMKQEVSEBKNMKC-KVDBKFDSSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2.C24H26N6O3S2.C23H23ClN6O3S2.3H2/c1-16(32-10-8-17-2-3-18(14-21(17)32)25(26,27)28)23(35)31-11-12-33(22(34)15-31)19-4-6-20(7-5-19)39(36,37)30-24-29-9-13-38-24;1-17(30-12-11-19-5-3-4-6-22(19)30)23(31)29-15-13-28(14-16-29)20-7-9-21(10-8-20)35(32,33)27-24-25-18(2)26-34-24;1-16-13-28(19-4-6-20(7-5-19)35(32,33)27-23-25-15-26-34-23)10-11-30(16)22(31)14-29-9-8-17-2-3-18(24)12-21(17)29;;;/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30);3-12,17H,13-16H2,1-2H3,(H,25,26,27);2-9,12,15-16H,10-11,13-14H2,1H3,(H,25,26,27);3*1H/t16-;;;;;/m0...../s1.

What are the key properties of 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 1625.37 g/mol, XLogP of 12.29, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 157394654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).