4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine

C98H115Cl3F3N22O13S7- — CID 159380554

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 159380554) has the molecular formula C98H115Cl3F3N22O13S7- and a molecular weight of 2196.96 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine
• PubChem CID: 159380554
• Molecular Formula: C98H115Cl3F3N22O13S7-
• Molecular Weight: 2196.96 g/mol
• Exact Mass: 2193.61
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine
• SMILES: CC1(c2ccc(Cl)cc2)COCCN1[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)n4ccc5ccc(Cl)cc54)CC3)cc2)n1.Nc1cc(C(F)(F)F)ncn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H25ClN6O3S2.C24H25ClN4O4S2.C23H24N6O3S2.C22H26ClN3O3S.C5H4F3N3.6H2/c1-16(31-10-9-18-3-4-19(25)15-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24-26-17(2)27-35-24;1-24(17-2-4-18(25)5-3-17)16-33-14-13-29(24)21-10-12-28(22(21)30)19-6-8-20(9-7-19)35(31,32)27-23-26-11-15-34-23;1-17(29-11-10-18-4-2-3-5-21(18)29)22(30)28-14-12-27(13-15-28)19-6-8-20(9-7-19)34(31,32)26-23-24-16-25-33-23;1-16(26-10-2-3-17-15-18(23)4-9-21(17)26)22(27)25-13-11-24(12-14-25)19-5-7-20(8-6-19)30(28)29;6-5(7,8)3-1-4(9)11-2-10-3;;;;;;/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28);2-9,11,15,21H,10,12-14,16H2,1H3,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,24,25,26);4-9,15-16H,2-3,10-14H2,1H3,(H,28,29);1-2H,(H2,9,10,11);6*1H/p-1/t16-;21-,24?;17-;16-;;;;;;;/m0011......./s1
• InChIKey: IPCFZSVHHNIBBE-NOYJKQKTSA-M
• XLogP: 16.94
• TPSA: 411.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.96
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine (CID 159380554) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine.

What is the SMILES notation for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine is CC1(c2ccc(Cl)cc2)COCCN1[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)n4ccc5ccc(Cl)cc54)CC3)cc2)n1.Nc1cc(C(F)(F)F)ncn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine?

The InChIKey is IPCFZSVHHNIBBE-NOYJKQKTSA-M. The full InChI is InChI=1S/C24H25ClN6O3S2.C24H25ClN4O4S2.C23H24N6O3S2.C22H26ClN3O3S.C5H4F3N3.6H2/c1-16(31-10-9-18-3-4-19(25)15-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24-26-17(2)27-35-24;1-24(17-2-4-18(25)5-3-17)16-33-14-13-29(24)21-10-12-28(22(21)30)19-6-8-20(9-7-19)35(31,32)27-23-26-11-15-34-23;1-17(29-11-10-18-4-2-3-5-21(18)29)22(30)28-14-12-27(13-15-28)19-6-8-20(9-7-19)34(31,32)26-23-24-16-25-33-23;1-16(26-10-2-3-17-15-18(23)4-9-21(17)26)22(27)25-13-11-24(12-14-25)19-5-7-20(8-6-19)30(28)29;6-5(7,8)3-1-4(9)11-2-10-3;;;;;;/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28);2-9,11,15,21H,10,12-14,16H2,1H3,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,24,25,26);4-9,15-16H,2-3,10-14H2,1H3,(H,28,29);1-2H,(H2,9,10,11);6*1H/p-1/t16-;21-,24?;17-;16-;;;;;;;/m0011......./s1.

What are the key properties of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 2196.96 g/mol, XLogP of 16.94, 22 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfinate;4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[3-(4-chlorophenyl)-3-methylmorpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 159380554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).