4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
C92H101F4N17O12S8 — CID 159618453
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H](c1cccc(F)c1)N1CCN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)CC1.Cc1ccc2c(c1)CCCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3ccccc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28FN5O3S2.C23H24N4O3S2.C22H19F3N4O3S2.C22H22N4O3S2.4H2/c1-18(19-3-2-4-20(26)17-19)29-12-14-30(15-13-29)23-9-11-31(24(23)32)21-5-7-22(8-6-21)36(33,34)28-25-27-10-16-35-25;1-16-4-9-20-17(15-16)3-2-12-27(20)21-10-13-26(22(21)28)18-5-7-19(8-6-18)32(29,30)25-23-24-11-14-31-23;23-22(24,25)15-2-1-14-7-10-29(19(14)13-15)18-8-11-28(20(18)30)16-3-5-17(6-4-16)34(31,32)27-21-26-9-12-33-21;27-21-20(25-12-9-16-3-1-2-4-17(16)15-25)10-13-26(21)18-5-7-19(8-6-18)31(28,29)24-22-23-11-14-30-22;;;;/h2-8,10,16-18,23H,9,11-15H2,1H3,(H,27,28);4-9,11,14-15,21H,2-3,10,12-13H2,1H3,(H,24,25);1-6,9,12-13,18H,7-8,10-11H2,(H,26,27);1-8,11,14,20H,9-10,12-13,15H2,(H,23,24);4*1H/t18-,23-;21-;18-;20-;;;;/m0000..../s1
InChIKeyMNOXWYRFJFSVLZ-XGHPUYLKSA-N
MW1969.45 g/mol
LogP15.60
Rot. Bonds22
About 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 159618453) has the molecular formula C92H101F4N17O12S8 and a molecular weight of 1969.45 g/mol. Its IUPAC name is 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide |
|---|---|
| PubChem CID | 159618453 |
| Molecular Formula | C92H101F4N17O12S8 |
| Molecular Weight | 1969.45 g/mol |
| Exact Mass | 1967.55 |
| IUPAC Name | 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide |
| SMILES | C[C@@H](c1cccc(F)c1)N1CCN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)CC1.Cc1ccc2c(c1)CCCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3ccccc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C25H28FN5O3S2.C23H24N4O3S2.C22H19F3N4O3S2.C22H22N4O3S2.4H2/c1-18(19-3-2-4-20(26)17-19)29-12-14-30(15-13-29)23-9-11-31(24(23)32)21-5-7-22(8-6-21)36(33,34)28-25-27-10-16-35-25;1-16-4-9-20-17(15-16)3-2-12-27(20)21-10-13-26(22(21)28)18-5-7-19(8-6-18)32(29,30)25-23-24-11-14-31-23;23-22(24,25)15-2-1-14-7-10-29(19(14)13-15)18-8-11-28(20(18)30)16-3-5-17(6-4-16)34(31,32)27-21-26-9-12-33-21;27-21-20(25-12-9-16-3-1-2-4-17(16)15-25)10-13-26(21)18-5-7-19(8-6-18)31(28,29)24-22-23-11-14-30-22;;;;/h2-8,10,16-18,23H,9,11-15H2,1H3,(H,27,28);4-9,11,14-15,21H,2-3,10,12-13H2,1H3,(H,24,25);1-6,9,12-13,18H,7-8,10-11H2,(H,26,27);1-8,11,14,20H,9-10,12-13,15H2,(H,23,24);4*1H/t18-,23-;21-;18-;20-;;;;/m0000..../s1 |
| InChIKey | MNOXWYRFJFSVLZ-XGHPUYLKSA-N |
| XLogP | 15.60 |
| TPSA | 333.68 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 133 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1969.45 |
| LogP ≤ 5 | 15.60 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 159618453) is 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H](c1cccc(F)c1)N1CCN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)CC1.Cc1ccc2c(c1)CCCN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3ccccc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MNOXWYRFJFSVLZ-XGHPUYLKSA-N. The full InChI is InChI=1S/C25H28FN5O3S2.C23H24N4O3S2.C22H19F3N4O3S2.C22H22N4O3S2.4H2/c1-18(19-3-2-4-20(26)17-19)29-12-14-30(15-13-29)23-9-11-31(24(23)32)21-5-7-22(8-6-21)36(33,34)28-25-27-10-16-35-25;1-16-4-9-20-17(15-16)3-2-12-27(20)21-10-13-26(22(21)28)18-5-7-19(8-6-18)32(29,30)25-23-24-11-14-31-23;23-22(24,25)15-2-1-14-7-10-29(19(14)13-15)18-8-11-28(20(18)30)16-3-5-17(6-4-16)34(31,32)27-21-26-9-12-33-21;27-21-20(25-12-9-16-3-1-2-4-17(16)15-25)10-13-26(21)18-5-7-19(8-6-18)31(28,29)24-22-23-11-14-30-22;;;;/h2-8,10,16-18,23H,9,11-15H2,1H3,(H,27,28);4-9,11,14-15,21H,2-3,10,12-13H2,1H3,(H,24,25);1-6,9,12-13,18H,7-8,10-11H2,(H,26,27);1-8,11,14,20H,9-10,12-13,15H2,(H,23,24);4*1H/t18-,23-;21-;18-;20-;;;;/m0000..../s1.
What are the key properties of 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 1969.45 g/mol, XLogP of 15.60, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[(3S)-2-oxo-3-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 159618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159618453 — identifiers, structure, computed properties (public domain)
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