4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate

C98H121Cl2F3N21O16S7- — CID 157217055

About 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate

4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate (PubChem CID 157217055) has the molecular formula C98H121Cl2F3N21O16S7- and a molecular weight of 2201.55 g/mol. Its IUPAC name is 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate
• PubChem CID: 157217055
• Molecular Formula: C98H121Cl2F3N21O16S7-
• Molecular Weight: 2201.55 g/mol
• Exact Mass: 2198.67
• IUPAC Name: 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate
• SMILES: CC(Nc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO)N1CCCc2cc(Cl)ccc21.Cc1cc2cc(Cl)ccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.Nc1ccncn1.O=C(Cn1ccc2ccccc21)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H30ClN5O4S2.C24H22ClN5O4S2.C24H23N5O4S2.C20H22F3N3O4S.C4H5N3.10H2/c1-18(31-11-2-3-19-15-20(27)4-9-24(19)31)25(34)32-13-12-30(16-22(32)17-33)21-5-7-23(8-6-21)38(35,36)29-26-28-10-14-37-26;1-16-12-17-13-18(25)2-7-21(17)30(16)15-22(31)28-9-10-29(23(32)14-28)19-3-5-20(6-4-19)36(33,34)27-24-26-8-11-35-24;30-22(17-29-11-9-18-3-1-2-4-21(18)29)23(31)28-14-12-27(13-15-28)19-5-7-20(8-6-19)35(32,33)26-24-25-10-16-34-24;1-14(24-15-2-6-17(7-3-15)30-20(21,22)23)19(27)26-12-10-25(11-13-26)16-4-8-18(9-5-16)31(28)29;5-4-1-2-6-3-7-4;;;;;;;;;;/h4-10,14-15,18,22,33H,2-3,11-13,16-17H2,1H3,(H,28,29);2-8,11-13H,9-10,14-15H2,1H3,(H,26,27);1-11,16H,12-15,17H2,(H,25,26);2-9,14,24H,10-13H2,1H3,(H,28,29);1-3H,(H2,5,6,7);10*1H/p-1/t18-,22-;;;;;;;;;;;;;;/m1............../s1
• InChIKey: GZTQEVHTFOAKIS-RSWMWFFTSA-M
• XLogP: 15.49
• TPSA: 452.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.55
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate?

The IUPAC name of 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate (CID 157217055) is 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate.

What is the SMILES notation for 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate?

The canonical SMILES for 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate is CC(Nc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO)N1CCCc2cc(Cl)ccc21.Cc1cc2cc(Cl)ccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.Nc1ccncn1.O=C(Cn1ccc2ccccc21)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate?

The InChIKey is GZTQEVHTFOAKIS-RSWMWFFTSA-M. The full InChI is InChI=1S/C26H30ClN5O4S2.C24H22ClN5O4S2.C24H23N5O4S2.C20H22F3N3O4S.C4H5N3.10H2/c1-18(31-11-2-3-19-15-20(27)4-9-24(19)31)25(34)32-13-12-30(16-22(32)17-33)21-5-7-23(8-6-21)38(35,36)29-26-28-10-14-37-26;1-16-12-17-13-18(25)2-7-21(17)30(16)15-22(31)28-9-10-29(23(32)14-28)19-3-5-20(6-4-19)36(33,34)27-24-26-8-11-35-24;30-22(17-29-11-9-18-3-1-2-4-21(18)29)23(31)28-14-12-27(13-15-28)19-5-7-20(8-6-19)35(32,33)26-24-25-10-16-34-24;1-14(24-15-2-6-17(7-3-15)30-20(21,22)23)19(27)26-12-10-25(11-13-26)16-4-8-18(9-5-16)31(28)29;5-4-1-2-6-3-7-4;;;;;;;;;;/h4-10,14-15,18,22,33H,2-3,11-13,16-17H2,1H3,(H,28,29);2-8,11-13H,9-10,14-15H2,1H3,(H,26,27);1-11,16H,12-15,17H2,(H,25,26);2-9,14,24H,10-13H2,1H3,(H,28,29);1-3H,(H2,5,6,7);10*1H/p-1/t18-,22-;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate?

4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate has a molecular weight of 2201.55 g/mol, XLogP of 15.49, 26 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(3-indol-1-yl-2-oxopropanoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine;4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfinate is sourced from PubChem (CID 157217055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).