4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
C74H88Cl2F3N17O10S5 — CID 159634184
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H28ClF3N6O3S.C24H24ClN5O4S2.C23H24N6O3S2.6H2/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25;25-18-2-1-17-7-9-29(22(17)13-18)15-23(32)30-11-10-28(14-20(30)16-31)19-3-5-21(6-4-19)36(33,34)27-24-26-8-12-35-24;1-17(29-11-10-18-4-2-3-5-21(18)29)22(30)28-14-12-27(13-15-28)19-6-8-20(9-7-19)34(31,32)26-23-24-16-25-33-23;;;;;;/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34);1-9,12-13,20,31H,10-11,14-16H2,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,24,25,26);6*1H/t18-;20-;17-;;;;;;/m101....../s1
InChIKeyMPNIQWATSMWSHE-WRWPSSCDSA-N
MW1663.86 g/mol
LogP12.38
Rot. Bonds19
About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159634184) has the molecular formula C74H88Cl2F3N17O10S5 and a molecular weight of 1663.86 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen |
|---|---|
| PubChem CID | 159634184 |
| Molecular Formula | C74H88Cl2F3N17O10S5 |
| Molecular Weight | 1663.86 g/mol |
| Exact Mass | 1661.48 |
| IUPAC Name | 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen |
| SMILES | C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C27H28ClF3N6O3S.C24H24ClN5O4S2.C23H24N6O3S2.6H2/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25;25-18-2-1-17-7-9-29(22(17)13-18)15-23(32)30-11-10-28(14-20(30)16-31)19-3-5-21(6-4-19)36(33,34)27-24-26-8-12-35-24;1-17(29-11-10-18-4-2-3-5-21(18)29)22(30)28-14-12-27(13-15-28)19-6-8-20(9-7-19)34(31,32)26-23-24-16-25-33-23;;;;;;/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34);1-9,12-13,20,31H,10-11,14-16H2,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,24,25,26);6*1H/t18-;20-;17-;;;;;;/m101....../s1 |
| InChIKey | MPNIQWATSMWSHE-WRWPSSCDSA-N |
| XLogP | 12.38 |
| TPSA | 306.94 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 111 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1663.86 |
| LogP ≤ 5 | 12.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |
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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (CID 159634184) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO.[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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is MPNIQWATSMWSHE-WRWPSSCDSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S.C24H24ClN5O4S2.C23H24N6O3S2.6H2/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25;25-18-2-1-17-7-9-29(22(17)13-18)15-23(32)30-11-10-28(14-20(30)16-31)19-3-5-21(6-4-19)36(33,34)27-24-26-8-12-35-24;1-17(29-11-10-18-4-2-3-5-21(18)29)22(30)28-14-12-27(13-15-28)19-6-8-20(9-7-19)34(31,32)26-23-24-16-25-33-23;;;;;;/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34);1-9,12-13,20,31H,10-11,14-16H2,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,24,25,26);6*1H/t18-;20-;17-;;;;;;/m101....../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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1663.86 g/mol, XLogP of 12.38, 19 rotatable bonds, 4 hydrogen bond donors, and 23 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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159634184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159634184 — identifiers, structure, computed properties (public domain)
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