4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
C94H97Cl2F6N21O14S8 — CID 159455894
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccccc21.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.O=C1[C@@H](N2CCCc3cc(Cl)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)ns2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H22F3N5O4S2.C24H23N5O4S2.C23H23ClN6O3S2.C22H19ClF3N5O3S2.5H2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24;1-17(28-12-10-18-4-2-3-5-21(18)28)23(31)27-13-14-29(22(30)16-27)19-6-8-20(9-7-19)35(32,33)26-24-25-11-15-34-24;1-16-13-28(18-5-7-19(8-6-18)35(32,33)27-23-25-15-26-34-23)11-12-30(16)21(31)14-29-10-9-17-3-2-4-20(24)22(17)29;23-14-3-8-17-13(12-14)2-1-10-31(17)18-9-11-30(19(18)32)15-4-6-16(7-5-15)36(33,34)29-21-27-20(28-35-21)22(24,25)26;;;;;/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32);2-12,15,17H,13-14,16H2,1H3,(H,25,26);2-10,15-16H,11-14H2,1H3,(H,25,26,27);3-8,12,18H,1-2,9-11H2,(H,27,28,29);5*1H/t;17-;16-;18-;;;;;/m.100...../s1
InChIKeyLTYUIPGHTVFCOE-WMGCZSCXSA-N
MW2186.37 g/mol
LogP17.51
Rot. Bonds24
About 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide
4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 159455894) has the molecular formula C94H97Cl2F6N21O14S8 and a molecular weight of 2186.37 g/mol. Its IUPAC name is 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide |
|---|---|
| PubChem CID | 159455894 |
| Molecular Formula | C94H97Cl2F6N21O14S8 |
| Molecular Weight | 2186.37 g/mol |
| Exact Mass | 2183.46 |
| IUPAC Name | 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide |
| SMILES | C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccccc21.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.O=C1[C@@H](N2CCCc3cc(Cl)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)ns2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C25H22F3N5O4S2.C24H23N5O4S2.C23H23ClN6O3S2.C22H19ClF3N5O3S2.5H2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24;1-17(28-12-10-18-4-2-3-5-21(18)28)23(31)27-13-14-29(22(30)16-27)19-6-8-20(9-7-19)35(32,33)26-24-25-11-15-34-24;1-16-13-28(18-5-7-19(8-6-18)35(32,33)27-23-25-15-26-34-23)11-12-30(16)21(31)14-29-10-9-17-3-2-4-20(24)22(17)29;23-14-3-8-17-13(12-14)2-1-10-31(17)18-9-11-30(19(18)32)15-4-6-16(7-5-15)36(33,34)29-21-27-20(28-35-21)22(24,25)26;;;;;/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32);2-12,15,17H,13-14,16H2,1H3,(H,25,26);2-10,15-16H,11-14H2,1H3,(H,25,26,27);3-8,12,18H,1-2,9-11H2,(H,27,28,29);5*1H/t;17-;16-;18-;;;;;/m.100...../s1 |
| InChIKey | LTYUIPGHTVFCOE-WMGCZSCXSA-N |
| XLogP | 17.51 |
| TPSA | 414.92 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.37 |
| LogP ≤ 5 | 17.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide (CID 159455894) is 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccccc21.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.O=C1[C@@H](N2CCCc3cc(Cl)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)ns2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is LTYUIPGHTVFCOE-WMGCZSCXSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2.C24H23N5O4S2.C23H23ClN6O3S2.C22H19ClF3N5O3S2.5H2/c26-25(27,28)20-3-1-2-19-21(8-11-29-23(19)20)37-14-22(34)33-12-9-17(10-13-33)16-4-6-18(7-5-16)39(35,36)32-24-30-15-31-38-24;1-17(28-12-10-18-4-2-3-5-21(18)28)23(31)27-13-14-29(22(30)16-27)19-6-8-20(9-7-19)35(32,33)26-24-25-11-15-34-24;1-16-13-28(18-5-7-19(8-6-18)35(32,33)27-23-25-15-26-34-23)11-12-30(16)21(31)14-29-10-9-17-3-2-4-20(24)22(17)29;23-14-3-8-17-13(12-14)2-1-10-31(17)18-9-11-30(19(18)32)15-4-6-16(7-5-15)36(33,34)29-21-27-20(28-35-21)22(24,25)26;;;;;/h1-8,11,15,17H,9-10,12-14H2,(H,30,31,32);2-12,15,17H,13-14,16H2,1H3,(H,25,26);2-10,15-16H,11-14H2,1H3,(H,25,26,27);3-8,12,18H,1-2,9-11H2,(H,27,28,29);5*1H/t;17-;16-;18-;;;;;/m.100...../s1.
What are the key properties of 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide?
4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 2186.37 g/mol, XLogP of 17.51, 24 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[1-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 159455894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159455894 — identifiers, structure, computed properties (public domain)
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