About N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46080843) has the molecular formula C27H31F4N5O2S
and a molecular weight of 565.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 46080843 |
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| Molecular Formula | C27H31F4N5O2S |
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| Molecular Weight | 565.64 g/mol |
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| Exact Mass | 565.21 |
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| IUPAC Name | N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CCN1CCN(c2c(CN(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(C)nn2-c2cccc(F)c2)CC1 |
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| InChI | InChI=1S/C27H31F4N5O2S/c1-3-33-12-14-34(15-13-33)26-25(19(2)32-36(26)23-8-5-7-21(28)17-23)18-35(22-10-11-22)39(37,38)24-9-4-6-20(16-24)27(29,30)31/h4-9,16-17,22H,3,10-15,18H2,1-2H3 |
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| InChIKey | GWDOJFXOYJOTPA-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 61.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.64 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 46080843) is N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is CCN1CCN(c2c(CN(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GWDOJFXOYJOTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O2S/c1-3-33-12-14-34(15-13-33)26-25(19(2)32-36(26)23-8-5-7-21(28)17-23)18-35(22-10-11-22)39(37,38)24-9-4-6-20(16-24)27(29,30)31/h4-9,16-17,22H,3,10-15,18H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 565.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46080843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).