About 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 134138379) has the molecular formula C19H24Cl2N6O5S
and a molecular weight of 519.41 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide |
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| PubChem CID | 134138379 |
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| Molecular Formula | C19H24Cl2N6O5S |
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| Molecular Weight | 519.41 g/mol |
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| Exact Mass | 518.09 |
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| IUPAC Name | 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide |
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| SMILES | CC1CCN(C(=O)[C@H](CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C19H24Cl2N6O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,24H,2-4,6-8,22H2,1H3/t16-/m0/s1 |
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| InChIKey | FVJCVTWWUJRNDE-INIZCTEOSA-N |
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| XLogP | 2.68 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.41 |
| LogP ≤ 5 | 2.68 |
| 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 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 134138379) is 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)[C@H](CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is FVJCVTWWUJRNDE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24Cl2N6O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,24H,2-4,6-8,22H2,1H3/t16-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 519.41 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 134138379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).