About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide (PubChem CID 45270555) has the molecular formula C26H16F6N2O6S4
and a molecular weight of 694.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide |
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| PubChem CID | 45270555 |
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| Molecular Formula | C26H16F6N2O6S4 |
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| Molecular Weight | 694.68 g/mol |
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| Exact Mass | 693.98 |
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| IUPAC Name | N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide |
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| SMILES | Cc1csc(N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1 |
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| InChI | InChI=1S/C26H16F6N2O6S4/c1-15-14-41-24(22(15)23-33-20-4-2-3-5-21(20)42-23)34(43(35,36)18-10-6-16(7-11-18)39-25(27,28)29)44(37,38)19-12-8-17(9-13-19)40-26(30,31)32/h2-14H,1H3 |
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| InChIKey | UMDXZPAFYWTXHC-UHFFFAOYSA-N |
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| XLogP | 7.71 |
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| TPSA | 102.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.68 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide (CID 45270555) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide is Cc1csc(N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is UMDXZPAFYWTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O6S4/c1-15-14-41-24(22(15)23-33-20-4-2-3-5-21(20)42-23)34(43(35,36)18-10-6-16(7-11-18)39-25(27,28)29)44(37,38)19-12-8-17(9-13-19)40-26(30,31)32/h2-14H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 694.68 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 45270555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).