About (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10929444) has the molecular formula C19H17ClF3N3O7S
and a molecular weight of 523.87 g/mol. Its IUPAC name is (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
Molecular Properties
| Compound Name | (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide |
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| PubChem CID | 10929444 |
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| Molecular Formula | C19H17ClF3N3O7S |
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| Molecular Weight | 523.87 g/mol |
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| Exact Mass | 523.04 |
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| IUPAC Name | (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide |
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| SMILES | C[C@@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C19H17ClF3N3O7S/c1-18(29,10-34(32,33)13-5-2-11(3-6-13)24-16(27)9-20)17(28)25-12-4-7-15(26(30)31)14(8-12)19(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1 |
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| InChIKey | GTZLCTAWIDXSON-GOSISDBHSA-N |
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| XLogP | 2.95 |
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| TPSA | 155.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.87 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', '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 (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10929444) is (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GTZLCTAWIDXSON-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O7S/c1-18(29,10-34(32,33)13-5-2-11(3-6-13)24-16(27)9-20)17(28)25-12-4-7-15(26(30)31)14(8-12)19(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 523.87 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10929444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).