4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C₇₃H₈₀ClF₄N₁₅O₁₁S₆ — CID 158897011

About 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158897011) has the molecular formula C₇₃H₈₀ClF₄N₁₅O₁₁S₆ and a molecular weight of 1647.38 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158897011
• Molecular Formula: C₇₃H₈₀ClF₄N₁₅O₁₁S₆
• Molecular Weight: 1647.38 g/mol
• Exact Mass: 1645.41
• IUPAC Name: 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)N1CCCc2c(Cl)cccc21.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2ccc(C(F)(F)F)cc21.O=C(Cn1ccc2c(F)cccc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26ClN5O4S2.C25H24F3N5O3S2.C23H20FN5O4S2.5H2/c1-17(30-12-3-4-20-21(26)5-2-6-22(20)30)24(33)29-13-14-31(23(32)16-29)18-7-9-19(10-8-18)37(34,35)28-25-27-11-15-36-25;1-17-15-31(20-4-6-21(7-5-20)38(35,36)30-24-29-9-13-37-24)11-12-33(17)23(34)16-32-10-8-18-2-3-19(14-22(18)32)25(26,27)28;24-19-2-1-3-20-18(19)8-10-27(20)14-21(30)28-11-12-29(22(31)15-28)16-4-6-17(7-5-16)35(32,33)26-23-25-9-13-34-23;;;;;/h2,5-11,15,17H,3-4,12-14,16H2,1H3,(H,27,28);2-10,13-14,17H,11-12,15-16H2,1H3,(H,29,30);1-10,13H,11-12,14-15H2,(H,25,26);5*1H/t2*17-;;;;;;/m10....../s1
• InChIKey: JEYPRUSWHSVXGG-RGGFUCOUSA-N
• XLogP: 12.41
• TPSA: 295.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.38
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158897011) is 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)N1CCCc2c(Cl)cccc21.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2ccc(C(F)(F)F)cc21.O=C(Cn1ccc2c(F)cccc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is JEYPRUSWHSVXGG-RGGFUCOUSA-N. The full InChI is InChI=1S/C25H26ClN5O4S2.C25H24F3N5O3S2.C23H20FN5O4S2.5H2/c1-17(30-12-3-4-20-21(26)5-2-6-22(20)30)24(33)29-13-14-31(23(32)16-29)18-7-9-19(10-8-18)37(34,35)28-25-27-11-15-36-25;1-17-15-31(20-4-6-21(7-5-20)38(35,36)30-24-29-9-13-37-24)11-12-33(17)23(34)16-32-10-8-18-2-3-19(14-22(18)32)25(26,27)28;24-19-2-1-3-20-18(19)8-10-27(20)14-21(30)28-11-12-29(22(31)15-28)16-4-6-17(7-5-16)35(32,33)26-23-25-9-13-34-23;;;;;/h2,5-11,15,17H,3-4,12-14,16H2,1H3,(H,27,28);2-10,13-14,17H,11-12,15-16H2,1H3,(H,29,30);1-10,13H,11-12,14-15H2,(H,25,26);5*1H/t2*17-;;;;;;/m10....../s1.

What are the key properties of 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1647.38 g/mol, XLogP of 12.41, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158897011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158897011 — identifiers, structure, computed properties (public domain)

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