About (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate
(3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate (PubChem CID 67171732) has the molecular formula C27H39N3O6S
and a molecular weight of 533.69 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate |
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| PubChem CID | 67171732 |
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| Molecular Formula | C27H39N3O6S |
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| Molecular Weight | 533.69 g/mol |
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| Exact Mass | 533.26 |
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| IUPAC Name | (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate |
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| SMILES | CCC1(OC(=O)N(C)C(C)CCc2ccc(N(CC(C)C)S(=O)(=O)c3ccc(N)cc3)c(O)c2)COC1 |
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| InChI | InChI=1S/C27H39N3O6S/c1-6-27(17-35-18-27)36-26(32)29(5)20(4)7-8-21-9-14-24(25(31)15-21)30(16-19(2)3)37(33,34)23-12-10-22(28)11-13-23/h9-15,19-20,31H,6-8,16-18,28H2,1-5H3 |
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| InChIKey | IGUUCTIAMFVFAB-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 122.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.69 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate?
The IUPAC name of (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate (CID 67171732) is (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate is CCC1(OC(=O)N(C)C(C)CCc2ccc(N(CC(C)C)S(=O)(=O)c3ccc(N)cc3)c(O)c2)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate?
The InChIKey is IGUUCTIAMFVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-6-27(17-35-18-27)36-26(32)29(5)20(4)7-8-21-9-14-24(25(31)15-21)30(16-19(2)3)37(33,34)23-12-10-22(28)11-13-23/h9-15,19-20,31H,6-8,16-18,28H2,1-5H3.
What are the key properties of (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate?
(3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate has a molecular weight of 533.69 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl) N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).