About (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
(2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid (PubChem CID 69460349) has the molecular formula C26H24ClN3O4S2
and a molecular weight of 542.08 g/mol. Its IUPAC name is (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid |
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| PubChem CID | 69460349 |
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| Molecular Formula | C26H24ClN3O4S2 |
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| Molecular Weight | 542.08 g/mol |
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| Exact Mass | 541.09 |
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| IUPAC Name | (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid |
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| SMILES | O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(CCCn1cccn1)c1ccccc1 |
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| InChI | InChI=1S/C26H24ClN3O4S2/c27-21-10-8-19(9-11-21)22-12-13-23(35-22)36(33,34)29-26(24(31)32)18-25(26,20-6-2-1-3-7-20)14-4-16-30-17-5-15-28-30/h1-3,5-13,15,17,29H,4,14,16,18H2,(H,31,32)/t25-,26?/m0/s1 |
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| InChIKey | DDRWNICHDCHTTJ-PMCHYTPCSA-N |
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| XLogP | 5.19 |
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| TPSA | 101.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.08 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid (CID 69460349) is (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(CCCn1cccn1)c1ccccc1.
What is the InChIKey of (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The InChIKey is DDRWNICHDCHTTJ-PMCHYTPCSA-N. The full InChI is InChI=1S/C26H24ClN3O4S2/c27-21-10-8-19(9-11-21)22-12-13-23(35-22)36(33,34)29-26(24(31)32)18-25(26,20-6-2-1-3-7-20)14-4-16-30-17-5-15-28-30/h1-3,5-13,15,17,29H,4,14,16,18H2,(H,31,32)/t25-,26?/m0/s1.
What are the key properties of (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
(2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid has a molecular weight of 542.08 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69460349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).