About (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 155289788) has the molecular formula C22H30ClNO4S
and a molecular weight of 440.01 g/mol. Its IUPAC name is (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
Molecular Properties
| Compound Name | (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid |
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| PubChem CID | 155289788 |
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| Molecular Formula | C22H30ClNO4S |
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| Molecular Weight | 440.01 g/mol |
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| Exact Mass | 439.16 |
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| IUPAC Name | (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid |
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| SMILES | Cc1cc(Cl)ccc1S(=O)(=O)NCC1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O |
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| InChI | InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20?/m0/s1 |
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| InChIKey | VVEXPDRCGCQELD-HAWRAWPSSA-N |
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| XLogP | 4.79 |
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| TPSA | 83.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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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 | 440.01 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 155289788) is (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is Cc1cc(Cl)ccc1S(=O)(=O)NCC1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is VVEXPDRCGCQELD-HAWRAWPSSA-N. The full InChI is InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20?/m0/s1.
What are the key properties of (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 440.01 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 155289788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).