4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine

C91H104F5N20O13S7- — CID 162034543

About 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine

4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine (PubChem CID 162034543) has the molecular formula C91H104F5N20O13S7- and a molecular weight of 2005.42 g/mol. Its IUPAC name is 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine
• PubChem CID: 162034543
• Molecular Formula: C91H104F5N20O13S7-
• Molecular Weight: 2005.42 g/mol
• Exact Mass: 2003.61
• IUPAC Name: 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine
• SMILES: C[C@@H](c1cccc(F)c1)N1CCN([C@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CC1.Nc1nccs1.O=C(CNc1cccc(F)c1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1C(Oc2ccc(-n3ccnc3)cc2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H19F3N4O3S2.C22H23FN6O3S.C22H26FN3O3S.C22H19N5O4S2.C3H4N2S.7H2/c23-22(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;23-17-2-1-3-18(14-17)25-15-22(30)29-12-10-28(11-13-29)19-4-6-20(7-5-19)33(31,32)27-21-8-9-24-16-26-21;1-16(17-3-2-4-18(23)15-17)24-11-13-25(14-12-24)21-9-10-26(22(21)27)19-5-7-20(8-6-19)30(28)29;28-21-20(31-18-5-1-16(2-6-18)26-13-10-23-15-26)9-12-27(21)17-3-7-19(8-4-17)33(29,30)25-22-24-11-14-32-22;4-3-5-1-2-6-3;;;;;;;/h1-6,9,12-13,18H,7-8,10-11H2,(H,26,27);1-9,14,16,25H,10-13,15H2,(H,24,26,27);2-8,15-16,21H,9-14H2,1H3,(H,28,29);1-8,10-11,13-15,20H,9,12H2,(H,24,25);1-2H,(H2,4,5);7*1H/p-1/t18-;;16-,21-;;;;;;;;;/m0.0........./s1
• InChIKey: DWBPHGADPVGDNS-AEWYOVBXSA-M
• XLogP: 14.62
• TPSA: 402.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.42
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine?

The IUPAC name of 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine (CID 162034543) is 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine is C[C@@H](c1cccc(F)c1)N1CCN([C@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CC1.Nc1nccs1.O=C(CNc1cccc(F)c1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1C(Oc2ccc(-n3ccnc3)cc2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine?

The InChIKey is DWBPHGADPVGDNS-AEWYOVBXSA-M. The full InChI is InChI=1S/C22H19F3N4O3S2.C22H23FN6O3S.C22H26FN3O3S.C22H19N5O4S2.C3H4N2S.7H2/c23-22(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;23-17-2-1-3-18(14-17)25-15-22(30)29-12-10-28(11-13-29)19-4-6-20(7-5-19)33(31,32)27-21-8-9-24-16-26-21;1-16(17-3-2-4-18(23)15-17)24-11-13-25(14-12-24)21-9-10-26(22(21)27)19-5-7-20(8-6-19)30(28)29;28-21-20(31-18-5-1-16(2-6-18)26-13-10-23-15-26)9-12-27(21)17-3-7-19(8-4-17)33(29,30)25-22-24-11-14-32-22;4-3-5-1-2-6-3;;;;;;;/h1-6,9,12-13,18H,7-8,10-11H2,(H,26,27);1-9,14,16,25H,10-13,15H2,(H,24,26,27);2-8,15-16,21H,9-14H2,1H3,(H,28,29);1-8,10-11,13-15,20H,9,12H2,(H,24,25);1-2H,(H2,4,5);7*1H/p-1/t18-;;16-,21-;;;;;;;;;/m0.0........./s1.

What are the key properties of 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine?

4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine has a molecular weight of 2005.42 g/mol, XLogP of 14.62, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[3-(4-imidazol-1-ylphenoxy)-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;1,3-thiazol-2-amine is sourced from PubChem (CID 162034543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).