4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine

C132H127Br3ClF20N9O13S5 — CID 158168563

About 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine

4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine (PubChem CID 158168563) has the molecular formula C132H127Br3ClF20N9O13S5 and a molecular weight of 2862.98 g/mol. Its IUPAC name is 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine.

Molecular Properties

• Compound Name: 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine
• PubChem CID: 158168563
• Molecular Formula: C132H127Br3ClF20N9O13S5
• Molecular Weight: 2862.98 g/mol
• Exact Mass: 2857.51
• IUPAC Name: 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine
• SMILES: CC1(C)CNc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(Br)c(F)c2)C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(Br)c(F)c2)C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(C3=NOC(=O)C3)c(F)c2)C1.CCN(CC)CC.CN.O=S(=O)(Cl)c1ccc(Br)c(F)c1.[H]/N=C(\CO)c1ccc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1F
• InChI: InChI=1S/C27H22F4N2O4S.C26H24F4N2O3S.2C24H20BrF4NO2S.C18H18F3N.C6H3BrClFO2S.C6H15N.CH5N/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)38(35,36)20-8-9-21(22(28)12-20)23-13-25(34)37-32-23;1-25(2)13-18-11-17(16-3-6-19(7-4-16)26(28,29)30)5-10-24(18)32(15-25)36(34,35)20-8-9-21(22(27)12-20)23(31)14-33;2*1-23(2)13-17-11-16(15-3-6-18(7-4-15)24(27,28)29)5-10-22(17)30(14-23)33(31,32)19-8-9-20(25)21(26)12-19;1-17(2)10-14-9-13(5-8-16(14)22-11-17)12-3-6-15(7-4-12)18(19,20)21;7-5-2-1-4(3-6(5)9)12(8,10)11;1-4-7(5-2)6-3;1-2/h3-12H,13-15H2,1-2H3;3-12,31,33H,13-15H2,1-2H3;2*3-12H,13-14H2,1-2H3;3-9,22H,10-11H2,1-2H3;1-3H;4-6H2,1-3H3;2H2,1H3/b;31-23+
• InChIKey: FXDPWBHXPCQBLT-RUCSPRNNSA-N
• XLogP: 34.50
• TPSA: 307.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2862.98
LogP ≤ 5	34.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine?

The IUPAC name of 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine (CID 158168563) is 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine.

What is the SMILES notation for 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine?

The canonical SMILES for 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine is CC1(C)CNc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(Br)c(F)c2)C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(Br)c(F)c2)C1.CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(C3=NOC(=O)C3)c(F)c2)C1.CCN(CC)CC.CN.O=S(=O)(Cl)c1ccc(Br)c(F)c1.[H]/N=C(\CO)c1ccc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1F.

What is the InChIKey of 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine?

The InChIKey is FXDPWBHXPCQBLT-RUCSPRNNSA-N. The full InChI is InChI=1S/C27H22F4N2O4S.C26H24F4N2O3S.2C24H20BrF4NO2S.C18H18F3N.C6H3BrClFO2S.C6H15N.CH5N/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)38(35,36)20-8-9-21(22(28)12-20)23-13-25(34)37-32-23;1-25(2)13-18-11-17(16-3-6-19(7-4-16)26(28,29)30)5-10-24(18)32(15-25)36(34,35)20-8-9-21(22(27)12-20)23(31)14-33;2*1-23(2)13-17-11-16(15-3-6-18(7-4-15)24(27,28)29)5-10-22(17)30(14-23)33(31,32)19-8-9-20(25)21(26)12-19;1-17(2)10-14-9-13(5-8-16(14)22-11-17)12-3-6-15(7-4-12)18(19,20)21;7-5-2-1-4(3-6(5)9)12(8,10)11;1-4-7(5-2)6-3;1-2/h3-12H,13-15H2,1-2H3;3-12,31,33H,13-15H2,1-2H3;2*3-12H,13-14H2,1-2H3;3-9,22H,10-11H2,1-2H3;1-3H;4-6H2,1-3H3;2H2,1H3/b;31-23+;;;;;;.

What are the key properties of 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine?

4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine has a molecular weight of 2862.98 g/mol, XLogP of 34.50, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-fluorobenzenesulfonyl chloride;bis(1-(4-bromo-3-fluorophenyl)sulfonyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline);N,N-diethylethanamine;3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinoline;2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol;3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one;methanamine is sourced from PubChem (CID 158168563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).