3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide
C88H95Cl3FN17O15S8 — CID 158122521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccc(Cl)cc21.Cc1ccc(OC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(Cl)c1.O=C(COc1ccc(F)c(Cl)c1)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H24ClN5O3S2.C23H23N5O4S2.C21H20ClFN4O4S2.C20H18ClN3O4S2.5H2/c1-17(30-10-8-18-2-3-19(25)16-22(18)30)23(31)29-13-11-28(12-14-29)20-4-6-21(7-5-20)35(32,33)27-24-26-9-15-34-24;1-15(29)25-17-2-7-20-16(14-17)8-11-28(20)21-9-12-27(22(21)30)18-3-5-19(6-4-18)34(31,32)26-23-24-10-13-33-23;22-18-13-16(4-5-19(18)23)31-14-20(28)27-9-7-26(8-10-27)15-2-1-3-17(12-15)33(29,30)25-21-24-6-11-32-21;1-13-2-7-17(16(21)12-13)28-18-8-10-24(19(18)25)14-3-5-15(6-4-14)30(26,27)23-20-22-9-11-29-20;;;;;/h2-10,15-17H,11-14H2,1H3,(H,26,27);2-7,10,13-14,21H,8-9,11-12H2,1H3,(H,24,26)(H,25,29);1-6,11-13H,7-10,14H2,(H,24,25);2-7,9,11-12,18H,8,10H2,1H3,(H,22,23);5*1H/t17-;21-;;;;;;;/m10......./s1
InChIKeyFRTSTRTWJIGMBI-MBOIEXGGSA-N
MW2012.72 g/mol
LogP16.32
Rot. Bonds25
About 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide
3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide (PubChem CID 158122521) has the molecular formula C88H95Cl3FN17O15S8 and a molecular weight of 2012.72 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide.
Molecular Properties
| Compound Name | 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide |
|---|---|
| PubChem CID | 158122521 |
| Molecular Formula | C88H95Cl3FN17O15S8 |
| Molecular Weight | 2012.72 g/mol |
| Exact Mass | 2009.40 |
| IUPAC Name | 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide |
| SMILES | CC(=O)Nc1ccc2c(c1)CCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccc(Cl)cc21.Cc1ccc(OC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(Cl)c1.O=C(COc1ccc(F)c(Cl)c1)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C24H24ClN5O3S2.C23H23N5O4S2.C21H20ClFN4O4S2.C20H18ClN3O4S2.5H2/c1-17(30-10-8-18-2-3-19(25)16-22(18)30)23(31)29-13-11-28(12-14-29)20-4-6-21(7-5-20)35(32,33)27-24-26-9-15-34-24;1-15(29)25-17-2-7-20-16(14-17)8-11-28(20)21-9-12-27(22(21)30)18-3-5-19(6-4-18)34(31,32)26-23-24-10-13-33-23;22-18-13-16(4-5-19(18)23)31-14-20(28)27-9-7-26(8-10-27)15-2-1-3-17(12-15)33(29,30)25-21-24-6-11-32-21;1-13-2-7-17(16(21)12-13)28-18-8-10-24(19(18)25)14-3-5-15(6-4-14)30(26,27)23-20-22-9-11-29-20;;;;;/h2-10,15-17H,11-14H2,1H3,(H,26,27);2-7,10,13-14,21H,8-9,11-12H2,1H3,(H,24,26)(H,25,29);1-6,11-13H,7-10,14H2,(H,24,25);2-7,9,11-12,18H,8,10H2,1H3,(H,22,23);5*1H/t17-;21-;;;;;;;/m10......./s1 |
| InChIKey | FRTSTRTWJIGMBI-MBOIEXGGSA-N |
| XLogP | 16.32 |
| TPSA | 379.69 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2012.72 |
| LogP ≤ 5 | 16.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide?
The IUPAC name of 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide (CID 158122521) is 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide.
What is the SMILES notation for 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide?
The canonical SMILES for 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)CCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccc(Cl)cc21.Cc1ccc(OC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(Cl)c1.O=C(COc1ccc(F)c(Cl)c1)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide?
The InChIKey is FRTSTRTWJIGMBI-MBOIEXGGSA-N. The full InChI is InChI=1S/C24H24ClN5O3S2.C23H23N5O4S2.C21H20ClFN4O4S2.C20H18ClN3O4S2.5H2/c1-17(30-10-8-18-2-3-19(25)16-22(18)30)23(31)29-13-11-28(12-14-29)20-4-6-21(7-5-20)35(32,33)27-24-26-9-15-34-24;1-15(29)25-17-2-7-20-16(14-17)8-11-28(20)21-9-12-27(22(21)30)18-3-5-19(6-4-18)34(31,32)26-23-24-10-13-33-23;22-18-13-16(4-5-19(18)23)31-14-20(28)27-9-7-26(8-10-27)15-2-1-3-17(12-15)33(29,30)25-21-24-6-11-32-21;1-13-2-7-17(16(21)12-13)28-18-8-10-24(19(18)25)14-3-5-15(6-4-14)30(26,27)23-20-22-9-11-29-20;;;;;/h2-10,15-17H,11-14H2,1H3,(H,26,27);2-7,10,13-14,21H,8-9,11-12H2,1H3,(H,24,26)(H,25,29);1-6,11-13H,7-10,14H2,(H,24,25);2-7,9,11-12,18H,8,10H2,1H3,(H,22,23);5*1H/t17-;21-;;;;;;;/m10......./s1.
What are the key properties of 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide?
3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide has a molecular weight of 2012.72 g/mol, XLogP of 16.32, 25 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2-chloro-4-methylphenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]acetamide is sourced from PubChem (CID 158122521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158122521 — identifiers, structure, computed properties (public domain)
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