4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
C90H101Cl3N20O14S6 — CID 158273959
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESO=C(C1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1C(Oc2ccc(Cl)c(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H24N6O4S.C24H24N6O3S.C23H24ClN5O3S2.C19H15Cl2N3O4S2.7H2/c31-19-3-6-22-21(14-19)17(15-26-22)13-24(32)30-11-9-29(10-12-30)18-1-4-20(5-2-18)35(33,34)28-23-7-8-25-16-27-23;31-24(15-18-16-26-22-4-2-1-3-21(18)22)30-13-11-29(12-14-30)19-5-7-20(8-6-19)34(32,33)28-23-9-10-25-17-27-23;24-18-3-8-21-17(14-18)2-1-11-29(21)22(30)16-9-12-28(13-10-16)19-4-6-20(7-5-19)34(31,32)27-23-25-15-26-33-23;20-15-6-3-13(11-16(15)21)28-17-7-9-24(18(17)25)12-1-4-14(5-2-12)30(26,27)23-19-22-8-10-29-19;;;;;;;/h1-8,14-16,26,31H,9-13H2,(H,25,27,28);1-10,16-17,26H,11-15H2,(H,25,27,28);3-8,14-16H,1-2,9-13H2,(H,25,26,27);1-6,8,10-11,17H,7,9H2,(H,22,23);7*1H
InChIKeyGJJNQUHWJZTWOU-UHFFFAOYSA-N
MW1985.68 g/mol
LogP15.35
Rot. Bonds23
About 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158273959) has the molecular formula C90H101Cl3N20O14S6 and a molecular weight of 1985.68 g/mol. Its IUPAC name is 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
Molecular Properties
| Compound Name | 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen |
|---|---|
| PubChem CID | 158273959 |
| Molecular Formula | C90H101Cl3N20O14S6 |
| Molecular Weight | 1985.68 g/mol |
| Exact Mass | 1982.52 |
| IUPAC Name | 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen |
| SMILES | O=C(C1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1C(Oc2ccc(Cl)c(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C24H24N6O4S.C24H24N6O3S.C23H24ClN5O3S2.C19H15Cl2N3O4S2.7H2/c31-19-3-6-22-21(14-19)17(15-26-22)13-24(32)30-11-9-29(10-12-30)18-1-4-20(5-2-18)35(33,34)28-23-7-8-25-16-27-23;31-24(15-18-16-26-22-4-2-1-3-21(18)22)30-13-11-29(12-14-30)19-5-7-20(8-6-19)34(32,33)28-23-9-10-25-17-27-23;24-18-3-8-21-17(14-18)2-1-11-29(21)22(30)16-9-12-28(13-10-16)19-4-6-20(7-5-19)34(31,32)27-23-25-15-26-33-23;20-15-6-3-13(11-16(15)21)28-17-7-9-24(18(17)25)12-1-4-14(5-2-12)30(26,27)23-19-22-8-10-29-19;;;;;;;/h1-8,14-16,26,31H,9-13H2,(H,25,27,28);1-10,16-17,26H,11-15H2,(H,25,27,28);3-8,14-16H,1-2,9-13H2,(H,25,26,27);1-6,8,10-11,17H,7,9H2,(H,22,23);7*1H |
| InChIKey | GJJNQUHWJZTWOU-UHFFFAOYSA-N |
| XLogP | 15.35 |
| TPSA | 426.91 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 133 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1985.68 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158273959) is 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is O=C(C1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O=C(Cc1c[nH]c2ccc(O)cc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1C(Oc2ccc(Cl)c(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is GJJNQUHWJZTWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S.C24H24N6O3S.C23H24ClN5O3S2.C19H15Cl2N3O4S2.7H2/c31-19-3-6-22-21(14-19)17(15-26-22)13-24(32)30-11-9-29(10-12-30)18-1-4-20(5-2-18)35(33,34)28-23-7-8-25-16-27-23;31-24(15-18-16-26-22-4-2-1-3-21(18)22)30-13-11-29(12-14-30)19-5-7-20(8-6-19)34(32,33)28-23-9-10-25-17-27-23;24-18-3-8-21-17(14-18)2-1-11-29(21)22(30)16-9-12-28(13-10-16)19-4-6-20(7-5-19)34(31,32)27-23-25-15-26-33-23;20-15-6-3-13(11-16(15)21)28-17-7-9-24(18(17)25)12-1-4-14(5-2-12)30(26,27)23-19-22-8-10-29-19;;;;;;;/h1-8,14-16,26,31H,9-13H2,(H,25,27,28);1-10,16-17,26H,11-15H2,(H,25,27,28);3-8,14-16H,1-2,9-13H2,(H,25,26,27);1-6,8,10-11,17H,7,9H2,(H,22,23);7*1H.
What are the key properties of 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1985.68 g/mol, XLogP of 15.35, 23 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[3-(3,4-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-hydroxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158273959 — identifiers, structure, computed properties (public domain)
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