4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
C39H38F3N9O7S4 — CID 161033841
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.O=C1CNCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C26H24F3N5O4S2.C13H14N4O3S2/c1-25(2,34-11-9-17-3-4-18(15-21(17)34)26(27,28)29)23(36)32-12-13-33(22(35)16-32)19-5-7-20(8-6-19)40(37,38)31-24-30-10-14-39-24;18-12-9-14-5-7-17(12)10-1-3-11(4-2-10)22(19,20)16-13-15-6-8-21-13/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31);1-4,6,8,14H,5,7,9H2,(H,15,16)
InChIKeyTZZIEMBXPRFRAV-UHFFFAOYSA-N
MW930.05 g/mol
LogP5.41
Rot. Bonds10
About 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 161033841) has the molecular formula C39H38F3N9O7S4 and a molecular weight of 930.05 g/mol. Its IUPAC name is 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide |
|---|---|
| PubChem CID | 161033841 |
| Molecular Formula | C39H38F3N9O7S4 |
| Molecular Weight | 930.05 g/mol |
| Exact Mass | 929.17 |
| IUPAC Name | 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide |
| SMILES | CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.O=C1CNCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1 |
| InChI | InChI=1S/C26H24F3N5O4S2.C13H14N4O3S2/c1-25(2,34-11-9-17-3-4-18(15-21(17)34)26(27,28)29)23(36)32-12-13-33(22(35)16-32)19-5-7-20(8-6-19)40(37,38)31-24-30-10-14-39-24;18-12-9-14-5-7-17(12)10-1-3-11(4-2-10)22(19,20)16-13-15-6-8-21-13/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31);1-4,6,8,14H,5,7,9H2,(H,15,16) |
| InChIKey | TZZIEMBXPRFRAV-UHFFFAOYSA-N |
| XLogP | 5.41 |
| TPSA | 196.01 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 930.05 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 161033841) is 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(C(F)(F)F)cc21.O=C1CNCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is TZZIEMBXPRFRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S2.C13H14N4O3S2/c1-25(2,34-11-9-17-3-4-18(15-21(17)34)26(27,28)29)23(36)32-12-13-33(22(35)16-32)19-5-7-20(8-6-19)40(37,38)31-24-30-10-14-39-24;18-12-9-14-5-7-17(12)10-1-3-11(4-2-10)22(19,20)16-13-15-6-8-21-13/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31);1-4,6,8,14H,5,7,9H2,(H,15,16).
What are the key properties of 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 930.05 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 161033841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161033841 — identifiers, structure, computed properties (public domain)
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