About 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane
3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane (PubChem CID 162182419) has the molecular formula C52H43Br2Cl3F3IN2O6S2
and a molecular weight of 1306.12 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane.
Molecular Properties
| Compound Name | 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane |
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| PubChem CID | 162182419 |
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| Molecular Formula | C52H43Br2Cl3F3IN2O6S2 |
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| Molecular Weight | 1306.12 g/mol |
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| Exact Mass | 1301.90 |
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| IUPAC Name | 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane |
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| SMILES | CCc1cc(-c2ccccc2)ccc1F.CI.CN(c1cc(-c2ccccc2)ccc1F)S(=O)(=O)c1cc(Cl)cc(Br)c1O.Nc1cc(-c2ccccc2)ccc1F.O=S(=O)(Cl)c1cc(Cl)cc(Br)c1O |
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| InChI | InChI=1S/C19H14BrClFNO3S.C14H13F.C12H10FN.C6H3BrCl2O3S.CH3I/c1-23(27(25,26)18-11-14(21)10-15(20)19(18)24)17-9-13(7-8-16(17)22)12-5-3-2-4-6-12;1-2-11-10-13(8-9-14(11)15)12-6-4-3-5-7-12;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9;7-4-1-3(8)2-5(6(4)10)13(9,11)12;1-2/h2-11,24H,1H3;3-10H,2H2,1H3;1-8H,14H2;1-2,10H;1H3 |
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| InChIKey | ZPFCHNYOIFBFSP-UHFFFAOYSA-N |
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| XLogP | 16.36 |
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| TPSA | 138.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1306.12 |
| LogP ≤ 5 | 16.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane?
The IUPAC name of 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane (CID 162182419) is 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane.
What is the SMILES notation for 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane?
The canonical SMILES for 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane is CCc1cc(-c2ccccc2)ccc1F.CI.CN(c1cc(-c2ccccc2)ccc1F)S(=O)(=O)c1cc(Cl)cc(Br)c1O.Nc1cc(-c2ccccc2)ccc1F.O=S(=O)(Cl)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane?
The InChIKey is ZPFCHNYOIFBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFNO3S.C14H13F.C12H10FN.C6H3BrCl2O3S.CH3I/c1-23(27(25,26)18-11-14(21)10-15(20)19(18)24)17-9-13(7-8-16(17)22)12-5-3-2-4-6-12;1-2-11-10-13(8-9-14(11)15)12-6-4-3-5-7-12;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9;7-4-1-3(8)2-5(6(4)10)13(9,11)12;1-2/h2-11,24H,1H3;3-10H,2H2,1H3;1-8H,14H2;1-2,10H;1H3.
What are the key properties of 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane?
3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane has a molecular weight of 1306.12 g/mol, XLogP of 16.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-N-methylbenzenesulfonamide;3-bromo-5-chloro-2-hydroxybenzenesulfonyl chloride;2-ethyl-1-fluoro-4-phenylbenzene;2-fluoro-5-phenylaniline;iodomethane is sourced from PubChem (CID 162182419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).