4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C76H83F3N18O11S4 — CID 158728055

About 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158728055) has the molecular formula C76H83F3N18O11S4 and a molecular weight of 1609.88 g/mol. Its IUPAC name is 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 158728055
• Molecular Formula: C76H83F3N18O11S4
• Molecular Weight: 1609.88 g/mol
• Exact Mass: 1608.53
• IUPAC Name: 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(C#N)ccc21.CN(CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccc(OC(F)(F)F)cc1.Cc1ccc2c(c1)cc(C)n2C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H25N7O3S.C26H27N5O4S2.C24H25F3N6O4S.3H2/c1-19(33-11-9-21-16-20(17-27)2-7-24(21)33)26(34)32-14-12-31(13-15-32)22-3-5-23(6-4-22)37(35,36)30-25-8-10-28-18-29-25;1-17-4-9-23-20(14-17)15-18(2)31(23)19(3)25(33)29-11-12-30(24(32)16-29)21-5-7-22(8-6-21)37(34,35)28-26-27-10-13-36-26;1-31(18-2-6-20(7-3-18)37-24(25,26)27)16-23(34)33-14-12-32(13-15-33)19-4-8-21(9-5-19)38(35,36)30-22-10-11-28-17-29-22;;;/h2-11,16,18-19H,12-15H2,1H3,(H,28,29,30);4-10,13-15,19H,11-12,16H2,1-3H3,(H,27,28);2-11,17H,12-16H2,1H3,(H,28,29,30);3*1H
• InChIKey: IKTHIJOWLMVKGC-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 336.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.88
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158728055) is 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(C#N)ccc21.CN(CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccc(OC(F)(F)F)cc1.Cc1ccc2c(c1)cc(C)n2C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is IKTHIJOWLMVKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S.C26H27N5O4S2.C24H25F3N6O4S.3H2/c1-19(33-11-9-21-16-20(17-27)2-7-24(21)33)26(34)32-14-12-31(13-15-32)22-3-5-23(6-4-22)37(35,36)30-25-8-10-28-18-29-25;1-17-4-9-23-20(14-17)15-18(2)31(23)19(3)25(33)29-11-12-30(24(32)16-29)21-5-7-22(8-6-21)37(34,35)28-26-27-10-13-36-26;1-31(18-2-6-20(7-3-18)37-24(25,26)27)16-23(34)33-14-12-32(13-15-33)19-4-8-21(9-5-19)38(35,36)30-22-10-11-28-17-29-22;;;/h2-11,16,18-19H,12-15H2,1H3,(H,28,29,30);4-10,13-15,19H,11-12,16H2,1-3H3,(H,27,28);2-11,17H,12-16H2,1H3,(H,28,29,30);3*1H.

What are the key properties of 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1609.88 g/mol, XLogP of 10.66, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158728055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).