About [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium
[1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium (PubChem CID 6539697) has the molecular formula C15H24FN4O5S+
and a molecular weight of 391.45 g/mol. Its IUPAC name is [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium.
Molecular Properties
| Compound Name | [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium |
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| PubChem CID | 6539697 |
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| Molecular Formula | C15H24FN4O5S+ |
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| Molecular Weight | 391.45 g/mol |
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| Exact Mass | 391.14 |
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| IUPAC Name | [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium |
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| SMILES | Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)[NH3+])C(=O)NO)ccc1F |
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| InChI | InChI=1S/C15H23FN4O5S/c1-9-8-10(4-5-11(9)16)26(24,25)20-12(13(21)19-23)6-7-18-14(22)15(2,3)17/h4-5,8,12,20,23H,6-7,17H2,1-3H3,(H,18,22)(H,19,21)/p+1/t12-/m1/s1 |
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| InChIKey | JLNPSAGPCBTFCX-GFCCVEGCSA-O |
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| XLogP | -1.19 |
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| TPSA | 152.24 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 391.45 |
| LogP ≤ 5 | -1.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium?
The IUPAC name of [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium (CID 6539697) is [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium?
The canonical SMILES for [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium is Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)[NH3+])C(=O)NO)ccc1F.
What is the InChIKey of [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium?
The InChIKey is JLNPSAGPCBTFCX-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H23FN4O5S/c1-9-8-10(4-5-11(9)16)26(24,25)20-12(13(21)19-23)6-7-18-14(22)15(2,3)17/h4-5,8,12,20,23H,6-7,17H2,1-3H3,(H,18,22)(H,19,21)/p+1/t12-/m1/s1.
What are the key properties of [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium?
[1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium has a molecular weight of 391.45 g/mol, XLogP of -1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-methyl-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 6539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).