About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 58561104) has the molecular formula C29H35N5O2S
and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide |
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| PubChem CID | 58561104 |
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| Molecular Formula | C29H35N5O2S |
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| Molecular Weight | 517.70 g/mol |
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| Exact Mass | 517.25 |
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| IUPAC Name | N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide |
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| SMILES | Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CNCCc4cccnc4)c3)cc2)c(CC(C)C)nn1C |
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| InChI | InChI=1S/C29H35N5O2S/c1-21(2)17-28-29(22(3)34(4)32-28)33-37(35,36)27-12-10-25(11-13-27)26-9-5-7-24(18-26)20-31-16-14-23-8-6-15-30-19-23/h5-13,15,18-19,21,31,33H,14,16-17,20H2,1-4H3 |
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| InChIKey | PZIZCUMFALUOSC-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 517.70 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide (CID 58561104) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CNCCc4cccnc4)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is PZIZCUMFALUOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-21(2)17-28-29(22(3)34(4)32-28)33-37(35,36)27-12-10-25(11-13-27)26-9-5-7-24(18-26)20-31-16-14-23-8-6-15-30-19-23/h5-13,15,18-19,21,31,33H,14,16-17,20H2,1-4H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(2-pyridin-3-ylethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58561104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).