TL;DR: 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE (CAS 1025617-12-2) is a chemical compound with molecular formula C16H9BrF6N2O4S and molecular weight 517.9371 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-[2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
Also Known As: 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE, N-[2-(4-bromobenzenesulfonyl)-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline, N-[2-(4-bromophenyl)sulfonyl-2-nitro-ethenyl]-3,5-bis(trifluoromethyl)aniline, N-[2-(4-bromophenyl)sulfonyl-2-nitro-vinyl]-3,5-bis(trifluoromethyl)aniline, N-[2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
| Molecular Formula | C16H9BrF6N2O4S |
| Molecular Weight | 517.9371 g/mol |
| XLogP | 5.9 |
| Topological Polar Surface Area (TPSA) | 100.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 517.9371 Da |
| Heavy Atoms | 30 |
| Complexity | 730.0 |
| SMILES | C1=CC(=CC=C1S(=O)(=O)C(=CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)[N+](=O)[O-])Br |
| InChIKey | BGRMPJYPWAZAGF-UHFFFAOYSA-N |
The XLogP value of 5.9 indicates that 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE. Following Lipinski's Rule of Five, 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE is 1025617-12-2.
The molecular formula of 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE is C16H9BrF6N2O4S.
The molecular weight of 2-((3,5-BIS(TRIFLUOROMETHYL)PHENYL)AMINO)-1-((4-BROMOPHENYL)SULFONYL)-1-NITROETHENE is 517.9371 g/mol.
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