About 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 58509152) has the molecular formula C19H21Cl2F3N6O5S
and a molecular weight of 573.38 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide |
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| PubChem CID | 58509152 |
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| Molecular Formula | C19H21Cl2F3N6O5S |
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| Molecular Weight | 573.38 g/mol |
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| Exact Mass | 572.06 |
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| IUPAC Name | 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide |
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| SMILES | Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1[N+](=O)[O-])C(=O)N1CCC(C(F)(F)F)CC1 |
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| InChI | InChI=1S/C19H21Cl2F3N6O5S/c20-12-9-13(21)16(14(25)10-12)36(34,35)27-15(3-7-29-8-4-26-18(29)30(32)33)17(31)28-5-1-11(2-6-28)19(22,23)24/h4,8-11,15,27H,1-3,5-7,25H2 |
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| InChIKey | CQPLDWULURSQGP-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 153.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.38 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 58509152) is 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1[N+](=O)[O-])C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is CQPLDWULURSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N6O5S/c20-12-9-13(21)16(14(25)10-12)36(34,35)27-15(3-7-29-8-4-26-18(29)30(32)33)17(31)28-5-1-11(2-6-28)19(22,23)24/h4,8-11,15,27H,1-3,5-7,25H2.
What are the key properties of 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 573.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).