About N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide
N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide (PubChem CID 166347797) has the molecular formula C31H32BrClN4O4S2
and a molecular weight of 704.11 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide.
Molecular Properties
| Compound Name | N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide |
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| PubChem CID | 166347797 |
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| Molecular Formula | C31H32BrClN4O4S2 |
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| Molecular Weight | 704.11 g/mol |
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| Exact Mass | 702.07 |
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| IUPAC Name | N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide |
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| SMILES | Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N(Cc3cccc(Br)c3)C3CCSCC3)c2)c(=O)n(-c2ccccc2)n1C |
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| InChI | InChI=1S/C31H32BrClN4O4S2/c1-21-29(31(39)37(34(21)2)25-10-5-4-6-11-25)35(3)43(40,41)26-12-13-28(33)27(19-26)30(38)36(24-14-16-42-17-15-24)20-22-8-7-9-23(32)18-22/h4-13,18-19,24H,14-17,20H2,1-3H3 |
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| InChIKey | WXCZWXAOMBQNLR-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 84.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.11 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide (CID 166347797) is N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N(Cc3cccc(Br)c3)C3CCSCC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide?
The InChIKey is WXCZWXAOMBQNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrClN4O4S2/c1-21-29(31(39)37(34(21)2)25-10-5-4-6-11-25)35(3)43(40,41)26-12-13-28(33)27(19-26)30(38)36(24-14-16-42-17-15-24)20-22-8-7-9-23(32)18-22/h4-13,18-19,24H,14-17,20H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide?
N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide has a molecular weight of 704.11 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide is sourced from PubChem (CID 166347797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).