About [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142034034) has the molecular formula C29H34N4O6S
and a molecular weight of 566.68 g/mol. Its IUPAC name is [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.
Molecular Properties
| Compound Name | [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate |
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| PubChem CID | 142034034 |
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| Molecular Formula | C29H34N4O6S |
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| Molecular Weight | 566.68 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate |
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| SMILES | CC(C)CN(OC(=O)NC(Cc1ccc(OCc2cccc(C#N)c2)cc1)C(C)O)S(=O)(=O)c1ccc(N)cc1 |
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| InChI | InChI=1S/C29H34N4O6S/c1-20(2)18-33(40(36,37)27-13-9-25(31)10-14-27)39-29(35)32-28(21(3)34)16-22-7-11-26(12-8-22)38-19-24-6-4-5-23(15-24)17-30/h4-15,20-21,28,34H,16,18-19,31H2,1-3H3,(H,32,35) |
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| InChIKey | HISQIUMJDMLUPJ-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 154.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', '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-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 142034034) is [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is CC(C)CN(OC(=O)NC(Cc1ccc(OCc2cccc(C#N)c2)cc1)C(C)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is HISQIUMJDMLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-20(2)18-33(40(36,37)27-13-9-25(31)10-14-27)39-29(35)32-28(21(3)34)16-22-7-11-26(12-8-22)38-19-24-6-4-5-23(15-24)17-30/h4-15,20-21,28,34H,16,18-19,31H2,1-3H3,(H,32,35).
What are the key properties of [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?
[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 566.68 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenyl)sulfonyl-(2-methylpropyl)amino] N-[1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142034034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).