4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)

C71H68ClF6N15O12S5 — CID 159554765

About 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)

4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide) (PubChem CID 159554765) has the molecular formula C71H68ClF6N15O12S5 and a molecular weight of 1633.19 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide).

Molecular Properties

• Compound Name: 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)
• PubChem CID: 159554765
• Molecular Formula: C71H68ClF6N15O12S5
• Molecular Weight: 1633.19 g/mol
• Exact Mass: 1631.34
• IUPAC Name: 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)
• SMILES: Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H]
• InChI: InChI=1S/2C24H20F3N5O4S2.C23H24ClN5O4S.2H2/c2*25-24(26,27)17-2-1-16-7-9-30(20(16)13-17)14-21(33)31-10-11-32(22(34)15-31)18-3-5-19(6-4-18)38(35,36)29-23-28-8-12-37-23;1-17-14-18(24)2-7-21(17)33-15-23(30)29-12-10-28(11-13-29)19-3-5-20(6-4-19)34(31,32)27-22-8-9-25-16-26-22;;/h2*1-9,12-13H,10-11,14-15H2,(H,28,29);2-9,14,16H,10-13,15H2,1H3,(H,25,26,27);2*1H
• InChIKey: MFVOZLJGQSLJFB-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 313.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.19
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The IUPAC name of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide) (CID 159554765) is 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide).

What is the SMILES notation for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The canonical SMILES for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide) is Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

The InChIKey is MFVOZLJGQSLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20F3N5O4S2.C23H24ClN5O4S.2H2/c2*25-24(26,27)17-2-1-16-7-9-30(20(16)13-17)14-21(33)31-10-11-32(22(34)15-31)18-3-5-19(6-4-18)38(35,36)29-23-28-8-12-37-23;1-17-14-18(24)2-7-21(17)33-15-23(30)29-12-10-28(11-13-29)19-3-5-20(6-4-19)34(31,32)27-22-8-9-25-16-26-22;;/h2*1-9,12-13H,10-11,14-15H2,(H,28,29);2-9,14,16H,10-13,15H2,1H3,(H,25,26,27);2*1H.

What are the key properties of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide)?

4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide) has a molecular weight of 1633.19 g/mol, XLogP of 11.04, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;bis(4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide) is sourced from PubChem (CID 159554765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).