4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
C75H92F4N16O10S5 — CID 159833081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESCC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2ccc(C(F)(F)F)cc21.CN(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H24F3N5O3S2.C25H26FN5O4S2.C25H30N6O3S.6H2/c1-17-15-31(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;1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;1-29(2)23(18-20-6-4-3-5-7-20)25(32)31-16-14-30(15-17-31)21-8-10-22(11-9-21)35(33,34)28-24-12-13-26-19-27-24;;;;;;/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,29,30);2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);3-13,19,23H,14-18H2,1-2H3,(H,26,27,28);6*1H/t;17-,19+;;;;;;;/m.0......./s1
InChIKeyNNRZIBQLBLTCEE-FSNUJXMBSA-N
MW1613.99 g/mol
LogP11.54
Rot. Bonds21
About 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159833081) has the molecular formula C75H92F4N16O10S5 and a molecular weight of 1613.99 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen |
|---|---|
| PubChem CID | 159833081 |
| Molecular Formula | C75H92F4N16O10S5 |
| Molecular Weight | 1613.99 g/mol |
| Exact Mass | 1612.57 |
| IUPAC Name | 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen |
| SMILES | CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2ccc(C(F)(F)F)cc21.CN(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C25H24F3N5O3S2.C25H26FN5O4S2.C25H30N6O3S.6H2/c1-17-15-31(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;1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;1-29(2)23(18-20-6-4-3-5-7-20)25(32)31-16-14-30(15-17-31)21-8-10-22(11-9-21)35(33,34)28-24-12-13-26-19-27-24;;;;;;/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,29,30);2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);3-13,19,23H,14-18H2,1-2H3,(H,26,27,28);6*1H/t;17-,19+;;;;;;;/m.0......./s1 |
| InChIKey | NNRZIBQLBLTCEE-FSNUJXMBSA-N |
| XLogP | 11.54 |
| TPSA | 294.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1613.99 |
| LogP ≤ 5 | 11.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159833081) is 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2ccc(C(F)(F)F)cc21.CN(C)C(Cc1ccccc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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 NNRZIBQLBLTCEE-FSNUJXMBSA-N. The full InChI is InChI=1S/C25H24F3N5O3S2.C25H26FN5O4S2.C25H30N6O3S.6H2/c1-17-15-31(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;1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;1-29(2)23(18-20-6-4-3-5-7-20)25(32)31-16-14-30(15-17-31)21-8-10-22(11-9-21)35(33,34)28-24-12-13-26-19-27-24;;;;;;/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,29,30);2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);3-13,19,23H,14-18H2,1-2H3,(H,26,27,28);6*1H/t;17-,19+;;;;;;;/m.0......./s1.
What are the key properties of 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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 1613.99 g/mol, XLogP of 11.54, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[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 159833081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159833081 — identifiers, structure, computed properties (public domain)
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