4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide

C66H73FN18O7S4 — CID 157125522

About 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 157125522) has the molecular formula C66H73FN18O7S4 and a molecular weight of 1377.69 g/mol. Its IUPAC name is 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 157125522
• Molecular Formula: C66H73FN18O7S4
• Molecular Weight: 1377.69 g/mol
• Exact Mass: 1376.48
• IUPAC Name: 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2c(F)cccc21.Cc1cc(N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c2ccccc2n1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(c3cnccn3)CC2)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H24FN5O3S2.C24H24N6O2S.C18H19N7O2S.3H2/c1-17-15-28(18-5-7-19(8-6-18)35(32,33)27-24-26-10-14-34-24)12-13-30(17)23(31)16-29-11-9-20-21(25)3-2-4-22(20)29;1-18-16-23(21-4-2-3-5-22(21)27-18)30-14-12-29(13-15-30)19-6-8-20(9-7-19)33(31,32)28-24-10-11-25-17-26-24;26-28(27,23-17-5-6-20-14-22-17)16-3-1-15(2-4-16)24-9-11-25(12-10-24)18-13-19-7-8-21-18;;;/h2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,25,26,28);1-8,13-14H,9-12H2,(H,20,22,23);3*1H
• InChIKey: AILQZUPNTIJXHF-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 283.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.69
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide (CID 157125522) is 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide is CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2c(F)cccc21.Cc1cc(N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c2ccccc2n1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(c3cnccn3)CC2)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is AILQZUPNTIJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S2.C24H24N6O2S.C18H19N7O2S.3H2/c1-17-15-28(18-5-7-19(8-6-18)35(32,33)27-24-26-10-14-34-24)12-13-30(17)23(31)16-29-11-9-20-21(25)3-2-4-22(20)29;1-18-16-23(21-4-2-3-5-22(21)27-18)30-14-12-29(13-15-30)19-6-8-20(9-7-19)33(31,32)28-24-10-11-25-17-26-24;26-28(27,23-17-5-6-20-14-22-17)16-3-1-15(2-4-16)24-9-11-25(12-10-24)18-13-19-7-8-21-18;;;/h2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);2-11,16-17H,12-15H2,1H3,(H,25,26,28);1-8,13-14H,9-12H2,(H,20,22,23);3*1H.

What are the key properties of 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide?

4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 1377.69 g/mol, XLogP of 9.37, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-(4-pyrazin-2-ylpiperazin-1-yl)-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 157125522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).