About [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 118377411) has the molecular formula C24H24FN3O6S
and a molecular weight of 501.54 g/mol. Its IUPAC name is [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.
Molecular Properties
| Compound Name | [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid |
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| PubChem CID | 118377411 |
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| Molecular Formula | C24H24FN3O6S |
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| Molecular Weight | 501.54 g/mol |
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| Exact Mass | 501.14 |
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| IUPAC Name | [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid |
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| SMILES | CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NC3CC3)c2)c1)C(=O)O |
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| InChI | InChI=1S/C24H24FN3O6S/c1-27(24(30)31)13-16-11-22(20-7-2-3-8-21(20)25)28(14-16)35(32,33)19-6-4-5-18(12-19)34-15-23(29)26-17-9-10-17/h2-8,11-12,14,17H,9-10,13,15H2,1H3,(H,26,29)(H,30,31) |
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| InChIKey | XTOFRPCIXYZKRE-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 117.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 501.54 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (CID 118377411) is [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NC3CC3)c2)c1)C(=O)O.
What is the InChIKey of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is XTOFRPCIXYZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6S/c1-27(24(30)31)13-16-11-22(20-7-2-3-8-21(20)25)28(14-16)35(32,33)19-6-4-5-18(12-19)34-15-23(29)26-17-9-10-17/h2-8,11-12,14,17H,9-10,13,15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?
[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 501.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 118377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).