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

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).