About (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11169886) has the molecular formula C33H29BrClN3O4S
and a molecular weight of 679.04 g/mol. Its IUPAC name is (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| PubChem CID | 11169886 |
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| Molecular Formula | C33H29BrClN3O4S |
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| Molecular Weight | 679.04 g/mol |
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| Exact Mass | 677.08 |
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| IUPAC Name | (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| SMILES | CCc1ccc(-c2c(Br)c(-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/C33H29BrClN3O4S/c1-3-22-9-11-25(12-10-22)32-30(34)31(24-13-15-26(35)16-14-24)36-38(32)27-17-19-28(20-18-27)43(41,42)37(2)29(33(39)40)21-23-7-5-4-6-8-23/h4-20,29H,3,21H2,1-2H3,(H,39,40)/t29-/m0/s1 |
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| InChIKey | DHNBHKVEVJXAJZ-LJAQVGFWSA-N |
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| XLogP | 7.50 |
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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 | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 679.04 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11169886) is (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCc1ccc(-c2c(Br)c(-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-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is DHNBHKVEVJXAJZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H29BrClN3O4S/c1-3-22-9-11-25(12-10-22)32-30(34)31(24-13-15-26(35)16-14-24)36-38(32)27-17-19-28(20-18-27)43(41,42)37(2)29(33(39)40)21-23-7-5-4-6-8-23/h4-20,29H,3,21H2,1-2H3,(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 679.04 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11169886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).