4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C99H121Cl3F3N21O13S8 — CID 159592349

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159592349) has the molecular formula C99H121Cl3F3N21O13S8 and a molecular weight of 2233.08 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159592349
• Molecular Formula: C99H121Cl3F3N21O13S8
• Molecular Weight: 2233.08 g/mol
• Exact Mass: 2229.62
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)ns3)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1cc2c(cc1Cl)CCCN2[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.O=C1[C@@H](N2CCN(c3ccccc3Cl)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H28ClN5O4S2.C25H26ClF3N6O3S2.C25H27N5O3S2.C23H24ClN5O3S2.8H2/c1-17-14-23-19(15-22(17)27)4-3-10-31(23)18(2)25(34)30-11-12-32(24(33)16-30)20-5-7-21(8-6-20)38(35,36)29-26-28-9-13-37-26;1-16(35-10-2-3-17-15-18(26)4-9-21(17)35)22(36)34-13-11-33(12-14-34)19-5-7-20(8-6-19)40(37,38)32-24-30-23(31-39-24)25(27,28)29;1-18-17-28(21-7-9-22(10-8-21)35(32,33)27-25-26-12-16-34-25)14-15-29(18)24(31)19(2)30-13-11-20-5-3-4-6-23(20)30;24-19-3-1-2-4-20(19)27-12-14-28(15-13-27)21-9-11-29(22(21)30)17-5-7-18(8-6-17)34(31,32)26-23-25-10-16-33-23;;;;;;;;/h5-9,13-15,18H,3-4,10-12,16H2,1-2H3,(H,28,29);4-9,15-16H,2-3,10-14H2,1H3,(H,30,31,32);3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);1-8,10,16,21H,9,11-15H2,(H,25,26);8*1H/t18-;16-;18-,19?;21-;;;;;;;;/m1100......../s1
• InChIKey: MKKBHDAWDWMGIK-JITOUOMDSA-N
• XLogP: 18.11
• TPSA: 375.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.08
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159592349) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)ns3)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1cc2c(cc1Cl)CCCN2[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.O=C1[C@@H](N2CCN(c3ccccc3Cl)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is MKKBHDAWDWMGIK-JITOUOMDSA-N. The full InChI is InChI=1S/C26H28ClN5O4S2.C25H26ClF3N6O3S2.C25H27N5O3S2.C23H24ClN5O3S2.8H2/c1-17-14-23-19(15-22(17)27)4-3-10-31(23)18(2)25(34)30-11-12-32(24(33)16-30)20-5-7-21(8-6-20)38(35,36)29-26-28-9-13-37-26;1-16(35-10-2-3-17-15-18(26)4-9-21(17)35)22(36)34-13-11-33(12-14-34)19-5-7-20(8-6-19)40(37,38)32-24-30-23(31-39-24)25(27,28)29;1-18-17-28(21-7-9-22(10-8-21)35(32,33)27-25-26-12-16-34-25)14-15-29(18)24(31)19(2)30-13-11-20-5-3-4-6-23(20)30;24-19-3-1-2-4-20(19)27-12-14-28(15-13-27)21-9-11-29(22(21)30)17-5-7-18(8-6-17)34(31,32)26-23-25-10-16-33-23;;;;;;;;/h5-9,13-15,18H,3-4,10-12,16H2,1-2H3,(H,28,29);4-9,15-16H,2-3,10-14H2,1H3,(H,30,31,32);3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);1-8,10,16,21H,9,11-15H2,(H,25,26);8*1H/t18-;16-;18-,19?;21-;;;;;;;;/m1100......../s1.

What are the key properties of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 2233.08 g/mol, XLogP of 18.11, 24 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159592349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).