4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C68H77FN17O9S4+ — CID 159762715

About 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 159762715) has the molecular formula C68H77FN17O9S4+ and a molecular weight of 1423.74 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 159762715
• Molecular Formula: C68H77FN17O9S4+
• Molecular Weight: 1423.74 g/mol
• Exact Mass: 1422.50
• IUPAC Name: 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](n1ccc2cccc(F)c21)[N+](=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3c(O)ccc4ccccc34)CC2)cc1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H25N5O3S.C22H21FN7O4S2.C21H23N5O2S.4H2/c31-24-10-5-19-3-1-2-4-22(19)23(24)17-29-13-15-30(16-14-29)20-6-8-21(9-7-20)34(32,33)28-25-11-12-26-18-27-25;1-15(28-10-9-16-3-2-4-19(23)21(16)28)30(32)27-11-12-29(20(31)13-27)17-5-7-18(8-6-17)36(33,34)26-22-24-14-25-35-22;27-29(28,24-21-10-11-22-17-23-21)20-8-6-19(7-9-20)26-14-12-25(13-15-26)16-18-4-2-1-3-5-18;;;;/h1-12,18,31H,13-17H2,(H,26,27,28);2-10,14-15H,11-13H2,1H3,(H,24,25,26);1-11,17H,12-16H2,(H,22,23,24);4*1H/q;+1;;;;;/t;15-;;;;;/m.1...../s1
• InChIKey: KTCZVQBHPVROPC-NIHDXEJESA-N
• XLogP: 10.04
• TPSA: 297.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.74
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 159762715) is 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is C[C@H](n1ccc2cccc(F)c21)[N+](=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3c(O)ccc4ccccc34)CC2)cc1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is KTCZVQBHPVROPC-NIHDXEJESA-N. The full InChI is InChI=1S/C25H25N5O3S.C22H21FN7O4S2.C21H23N5O2S.4H2/c31-24-10-5-19-3-1-2-4-22(19)23(24)17-29-13-15-30(16-14-29)20-6-8-21(9-7-20)34(32,33)28-25-11-12-26-18-27-25;1-15(28-10-9-16-3-2-4-19(23)21(16)28)30(32)27-11-12-29(20(31)13-27)17-5-7-18(8-6-17)36(33,34)26-22-24-14-25-35-22;27-29(28,24-21-10-11-22-17-23-21)20-8-6-19(7-9-20)26-14-12-25(13-15-26)16-18-4-2-1-3-5-18;;;;/h1-12,18,31H,13-17H2,(H,26,27,28);2-10,14-15H,11-13H2,1H3,(H,24,25,26);1-11,17H,12-16H2,(H,22,23,24);4*1H/q;+1;;;;;/t;15-;;;;;/m.1...../s1.

What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1423.74 g/mol, XLogP of 10.04, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide;[(1R)-1-(7-fluoroindol-1-yl)ethyl]-oxo-[3-oxo-4-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperazin-1-yl]azanium;4-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159762715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).