4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
C76H85ClF3N17O12S5 — CID 158626938
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(Cl)ccc21.CCOc1cccc2c1N([C@H](C)C(=O)N1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C1)CCC2.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H31N5O5S2.C25H25ClN6O3S.C24H21F3N6O4S2.4H2/c1-3-37-23-8-4-6-20-7-5-14-31(25(20)23)19(2)26(34)30-15-16-32(24(33)18-30)21-9-11-22(12-10-21)39(35,36)29-27-28-13-17-38-27;1-18(32-11-9-19-16-20(26)2-7-23(19)32)25(33)31-14-12-30(13-15-31)21-3-5-22(6-4-21)36(34,35)29-24-8-10-27-17-28-24;25-24(26,27)19-3-1-2-18-20(8-9-28-22(18)19)37-14-21(34)33-12-10-32(11-13-33)16-4-6-17(7-5-16)39(35,36)31-23-29-15-30-38-23;;;;/h4,6,8-13,17,19H,3,5,7,14-16,18H2,1-2H3,(H,28,29);2-11,16-18H,12-15H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,29,30,31);4*1H/t19-;;;;;;/m1....../s1
InChIKeyHYSCUCXRYISAKW-JHBGECILSA-N
MW1681.40 g/mol
LogP11.77
Rot. Bonds21
About 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 158626938) has the molecular formula C76H85ClF3N17O12S5 and a molecular weight of 1681.40 g/mol. Its IUPAC name is 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide |
|---|---|
| PubChem CID | 158626938 |
| Molecular Formula | C76H85ClF3N17O12S5 |
| Molecular Weight | 1681.40 g/mol |
| Exact Mass | 1679.48 |
| IUPAC Name | 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide |
| SMILES | CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(Cl)ccc21.CCOc1cccc2c1N([C@H](C)C(=O)N1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C1)CCC2.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C27H31N5O5S2.C25H25ClN6O3S.C24H21F3N6O4S2.4H2/c1-3-37-23-8-4-6-20-7-5-14-31(25(20)23)19(2)26(34)30-15-16-32(24(33)18-30)21-9-11-22(12-10-21)39(35,36)29-27-28-13-17-38-27;1-18(32-11-9-19-16-20(26)2-7-23(19)32)25(33)31-14-12-30(13-15-31)21-3-5-22(6-4-21)36(34,35)29-24-8-10-27-17-28-24;25-24(26,27)19-3-1-2-18-20(8-9-28-22(18)19)37-14-21(34)33-12-10-32(11-13-33)16-4-6-17(7-5-16)39(35,36)31-23-29-15-30-38-23;;;;/h4,6,8-13,17,19H,3,5,7,14-16,18H2,1-2H3,(H,28,29);2-11,16-18H,12-15H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,29,30,31);4*1H/t19-;;;;;;/m1....../s1 |
| InChIKey | HYSCUCXRYISAKW-JHBGECILSA-N |
| XLogP | 11.77 |
| TPSA | 330.20 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1681.40 |
| LogP ≤ 5 | 11.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide (CID 158626938) is 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(Cl)ccc21.CCOc1cccc2c1N([C@H](C)C(=O)N1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C1)CCC2.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is HYSCUCXRYISAKW-JHBGECILSA-N. The full InChI is InChI=1S/C27H31N5O5S2.C25H25ClN6O3S.C24H21F3N6O4S2.4H2/c1-3-37-23-8-4-6-20-7-5-14-31(25(20)23)19(2)26(34)30-15-16-32(24(33)18-30)21-9-11-22(12-10-21)39(35,36)29-27-28-13-17-38-27;1-18(32-11-9-19-16-20(26)2-7-23(19)32)25(33)31-14-12-30(13-15-31)21-3-5-22(6-4-21)36(34,35)29-24-8-10-27-17-28-24;25-24(26,27)19-3-1-2-18-20(8-9-28-22(18)19)37-14-21(34)33-12-10-32(11-13-33)16-4-6-17(7-5-16)39(35,36)31-23-29-15-30-38-23;;;;/h4,6,8-13,17,19H,3,5,7,14-16,18H2,1-2H3,(H,28,29);2-11,16-18H,12-15H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,29,30,31);4*1H/t19-;;;;;;/m1....../s1.
What are the key properties of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?
4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 1681.40 g/mol, XLogP of 11.77, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 158626938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158626938 — identifiers, structure, computed properties (public domain)
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