4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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

C91H94Cl3F3N20O14S8 — CID 159072118

About 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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 159072118) has the molecular formula C91H94Cl3F3N20O14S8 and a molecular weight of 2111.77 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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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: 159072118
• Molecular Formula: C91H94Cl3F3N20O14S8
• Molecular Weight: 2111.77 g/mol
• Exact Mass: 2108.40
• IUPAC Name: 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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.O=C1C(Oc2cccc(Cl)c2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H22F3N5O4S2.C24H26N6O3S2.C23H23ClN6O3S2.C19H15Cl2N3O4S2.4H2/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;20-14-2-1-3-15(17(14)21)28-16-8-10-24(18(16)25)12-4-6-13(7-5-12)30(26,27)23-19-22-9-11-29-19;;;;/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);1-7,9,11,16H,8,10H2,(H,22,23);4*1H/t16-;;;;;;;/m0......./s1
• InChIKey: JZUBPOGYXMTMIL-QXJZUHDWSA-N
• XLogP: 16.97
• TPSA: 394.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.77
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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 159072118) is 4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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.O=C1C(Oc2cccc(Cl)c2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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 JZUBPOGYXMTMIL-QXJZUHDWSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2.C24H26N6O3S2.C23H23ClN6O3S2.C19H15Cl2N3O4S2.4H2/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;20-14-2-1-3-15(17(14)21)28-16-8-10-24(18(16)25)12-4-6-13(7-5-12)30(26,27)23-19-22-9-11-29-19;;;;/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);1-7,9,11,16H,8,10H2,(H,22,23);4*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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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 2111.77 g/mol, XLogP of 16.97, 24 rotatable bonds, 4 hydrogen bond donors, and 29 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-[3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-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 159072118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).