About N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide
N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66935969) has the molecular formula C25H26BrF4N3O3S
and a molecular weight of 604.46 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 66935969 |
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| Molecular Formula | C25H26BrF4N3O3S |
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| Molecular Weight | 604.46 g/mol |
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| Exact Mass | 603.08 |
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| IUPAC Name | N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide |
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| SMILES | COc1cc(C(F)(F)F)ccc1S(=O)(=O)NC(c1cnn(C(C)(C)C)c1-c1cc(F)ccc1Br)C1CC1 |
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| InChI | InChI=1S/C25H26BrF4N3O3S/c1-24(2,3)33-23(17-12-16(27)8-9-19(17)26)18(13-31-33)22(14-5-6-14)32-37(34,35)21-10-7-15(25(28,29)30)11-20(21)36-4/h7-14,22,32H,5-6H2,1-4H3 |
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| InChIKey | PAABTEQUDBOCIS-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 73.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.46 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide (CID 66935969) is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide is COc1cc(C(F)(F)F)ccc1S(=O)(=O)NC(c1cnn(C(C)(C)C)c1-c1cc(F)ccc1Br)C1CC1.
What is the InChIKey of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PAABTEQUDBOCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF4N3O3S/c1-24(2,3)33-23(17-12-16(27)8-9-19(17)26)18(13-31-33)22(14-5-6-14)32-37(34,35)21-10-7-15(25(28,29)30)11-20(21)36-4/h7-14,22,32H,5-6H2,1-4H3.
What are the key properties of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide?
N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 604.46 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66935969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).