About (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
(2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11411143) has the molecular formula C36H36ClN3O4S
and a molecular weight of 642.22 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| PubChem CID | 11411143 |
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| Molecular Formula | C36H36ClN3O4S |
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| Molecular Weight | 642.22 g/mol |
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| Exact Mass | 641.21 |
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| IUPAC Name | (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| SMILES | CCCCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C36H36ClN3O4S/c1-3-4-6-9-26-12-14-29(15-13-26)34-25-33(28-16-18-30(37)19-17-28)38-40(34)31-20-22-32(23-21-31)45(43,44)39(2)35(36(41)42)24-27-10-7-5-8-11-27/h5,7-8,10-23,25,35H,3-4,6,9,24H2,1-2H3,(H,41,42)/t35-/m0/s1 |
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| InChIKey | PIVKFJRIOIHDTC-DHUJRADRSA-N |
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| XLogP | 7.91 |
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| TPSA | 92.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.22 |
| LogP ≤ 5 | 7.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11411143) is (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCCCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is PIVKFJRIOIHDTC-DHUJRADRSA-N. The full InChI is InChI=1S/C36H36ClN3O4S/c1-3-4-6-9-26-12-14-29(15-13-26)34-25-33(28-16-18-30(37)19-17-28)38-40(34)31-20-22-32(23-21-31)45(43,44)39(2)35(36(41)42)24-27-10-7-5-8-11-27/h5,7-8,10-23,25,35H,3-4,6,9,24H2,1-2H3,(H,41,42)/t35-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 642.22 g/mol, XLogP of 7.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11411143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).