About N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (PubChem CID 159849824) has the molecular formula C48H54Br2F2N6O4S2
and a molecular weight of 1040.94 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide |
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| PubChem CID | 159849824 |
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| Molecular Formula | C48H54Br2F2N6O4S2 |
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| Molecular Weight | 1040.94 g/mol |
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| Exact Mass | 1038.20 |
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| IUPAC Name | N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cc1.Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2ccc(F)cc2Br)C2CC2)cc1 |
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| InChI | InChI=1S/2C24H27BrFN3O2S/c1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-13-17(26)9-12-21(19)25;1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-12-9-17(26)13-21(19)25/h2*5-6,9-14,16,22,28H,7-8H2,1-4H3 |
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| InChIKey | NPUCYPBIKGLLGG-UHFFFAOYSA-N |
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| XLogP | 11.89 |
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| TPSA | 127.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1040.94 |
| LogP ≤ 5 | 11.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (CID 159849824) is N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cc1.Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2ccc(F)cc2Br)C2CC2)cc1.
What is the InChIKey of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The InChIKey is NPUCYPBIKGLLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27BrFN3O2S/c1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-13-17(26)9-12-21(19)25;1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-12-9-17(26)13-21(19)25/h2*5-6,9-14,16,22,28H,7-8H2,1-4H3.
What are the key properties of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide has a molecular weight of 1040.94 g/mol, XLogP of 11.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide;N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 159849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).