About 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59817537) has the molecular formula C29H27ClN4O5S
and a molecular weight of 579.08 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid |
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| PubChem CID | 59817537 |
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| Molecular Formula | C29H27ClN4O5S |
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| Molecular Weight | 579.08 g/mol |
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| Exact Mass | 578.14 |
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| IUPAC Name | 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid |
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| SMILES | CNC(=O)c1cn(CCN(C2(C(=O)O)CC2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1 |
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| InChI | InChI=1S/C29H27ClN4O5S/c1-31-27(35)26-18-33(19-32-26)15-16-34(29(28(36)37)17-25(29)22-5-3-2-4-6-22)40(38,39)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20/h2-14,18-19,25H,15-17H2,1H3,(H,31,35)(H,36,37) |
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| InChIKey | WVRBHVLOJRQZEH-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 121.60 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.08 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 59817537) is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is CNC(=O)c1cn(CCN(C2(C(=O)O)CC2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is WVRBHVLOJRQZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O5S/c1-31-27(35)26-18-33(19-32-26)15-16-34(29(28(36)37)17-25(29)22-5-3-2-4-6-22)40(38,39)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20/h2-14,18-19,25H,15-17H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 579.08 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59817537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).