4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C93H98ClF2N21O13S8 — CID 162163124

About 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 162163124) has the molecular formula C93H98ClF2N21O13S8 and a molecular weight of 2047.93 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 162163124
• Molecular Formula: C93H98ClF2N21O13S8
• Molecular Weight: 2047.93 g/mol
• Exact Mass: 2045.51
• IUPAC Name: 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)C(C)n1cc(C#N)c2ccccc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.N#Cc1ccc(OC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H26N6O3S2.C24H24FN5O3S2.C23H23FN6O3S2.C20H15ClN4O4S2.5H2/c1-18-16-30(21-7-9-22(10-8-21)37(34,35)29-26-28-11-14-36-26)12-13-31(18)25(33)19(2)32-17-20(15-27)23-5-3-4-6-24(23)32;1-17(30-11-9-20-21(25)3-2-4-22(20)30)23(31)29-14-12-28(13-15-29)18-5-7-19(8-6-18)35(32,33)27-24-26-10-16-34-24;1-16(30-10-9-19-20(24)3-2-4-21(19)30)22(31)29-13-11-28(12-14-29)17-5-7-18(8-6-17)35(32,33)27-23-25-15-26-34-23;21-17-11-15(4-1-13(17)12-22)29-18-7-9-25(19(18)26)14-2-5-16(6-3-14)31(27,28)24-20-23-8-10-30-20;;;;;/h3-11,14,17-19H,12-13,16H2,1-2H3,(H,28,29);2-11,16-17H,12-15H2,1H3,(H,26,27);2-10,15-16H,11-14H2,1H3,(H,25,26,27);1-6,8,10-11,18H,7,9H2,(H,23,24);5*1H/t;17-;16-;;;;;;/m.00....../s1
• InChIKey: ZMTIWCIODNEJSI-MFLMNIRLSA-N
• XLogP: 16.24
• TPSA: 411.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.93
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 162163124) is 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)C(C)n1cc(C#N)c2ccccc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.N#Cc1ccc(OC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is ZMTIWCIODNEJSI-MFLMNIRLSA-N. The full InChI is InChI=1S/C26H26N6O3S2.C24H24FN5O3S2.C23H23FN6O3S2.C20H15ClN4O4S2.5H2/c1-18-16-30(21-7-9-22(10-8-21)37(34,35)29-26-28-11-14-36-26)12-13-31(18)25(33)19(2)32-17-20(15-27)23-5-3-4-6-24(23)32;1-17(30-11-9-20-21(25)3-2-4-22(20)30)23(31)29-14-12-28(13-15-29)18-5-7-19(8-6-18)35(32,33)27-24-26-10-16-34-24;1-16(30-10-9-19-20(24)3-2-4-21(19)30)22(31)29-13-11-28(12-14-29)17-5-7-18(8-6-17)35(32,33)27-23-25-15-26-34-23;21-17-11-15(4-1-13(17)12-22)29-18-7-9-25(19(18)26)14-2-5-16(6-3-14)31(27,28)24-20-23-8-10-30-20;;;;;/h3-11,14,17-19H,12-13,16H2,1-2H3,(H,28,29);2-11,16-17H,12-15H2,1H3,(H,26,27);2-10,15-16H,11-14H2,1H3,(H,25,26,27);1-6,8,10-11,18H,7,9H2,(H,23,24);5*1H/t;17-;16-;;;;;;/m.00....../s1.

What are the key properties of 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 2047.93 g/mol, XLogP of 16.24, 24 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-4-cyanophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 162163124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).