4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide

C37H32BrF3N2O6S2 — CID 161282429

IUPAC4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)ccc1S(N)(=O)=O.Cc1cc(CC(=O)c2ccc(Br)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C22H18F3NO3S.C15H14BrNO3S/c1-14-12-15(6-11-21(14)30(26,28)29)13-20(27)17-9-7-16(8-10-17)18-4-2-3-5-19(18)22(23,24)25;1-10-8-11(2-7-15(10)21(17,19)20)9-14(18)12-3-5-13(16)6-4-12/h2-12H,13H2,1H3,(H2,26,28,29);2-8H,9H2,1H3,(H2,17,19,20)
InChIKeyVFGOLBPOLFHGJK-UHFFFAOYSA-N
MW801.70 g/mol
LogP7.58
Rot. Bonds9

About 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide

4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 161282429) has the molecular formula C37H32BrF3N2O6S2 and a molecular weight of 801.70 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
PubChem CID161282429
Molecular FormulaC37H32BrF3N2O6S2
Molecular Weight801.70 g/mol
Exact Mass800.08
IUPAC Name4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)ccc1S(N)(=O)=O.Cc1cc(CC(=O)c2ccc(Br)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C22H18F3NO3S.C15H14BrNO3S/c1-14-12-15(6-11-21(14)30(26,28)29)13-20(27)17-9-7-16(8-10-17)18-4-2-3-5-19(18)22(23,24)25;1-10-8-11(2-7-15(10)21(17,19)20)9-14(18)12-3-5-13(16)6-4-12/h2-12H,13H2,1H3,(H2,26,28,29);2-8H,9H2,1H3,(H2,17,19,20)
InChIKeyVFGOLBPOLFHGJK-UHFFFAOYSA-N
XLogP7.58
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.70
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[3-butyl-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 159818443
4-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 18629047
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
1-[2-bromo-4-[2-(trifluoromethyl)phenyl]phenyl]ethanone
CID 70268237
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
2-methyl-4-[2-(trifluoromethyl)phenyl]phenol
CID 53219065
4-hydroxy-1-[4-[2-(trifluoromethyl)phenyl]phenyl]pentan-3-one
CID 67555749
methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
CID 175034702
2-(4-bromophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 60797592
4-(2,2-dimethylpropylsulfonyl)-3-methyl-N-[3-[2-(propylamino)ethyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide;4-(2,2-dimethylpropylsulfonyl)-3-methyl-N-[3-propyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide;3-methyl-N-[3-[2-(propylamino)ethyl]-4-[2-(trifluoromethyl)phenyl]phenyl]-4-sulfamoylbenzamide;2,2,2-trifluoroacetic acid
CID 162010935
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
2-(4-bromophenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide (CID 161282429) is 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide is Cc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)ccc1S(N)(=O)=O.Cc1cc(CC(=O)c2ccc(Br)cc2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is VFGOLBPOLFHGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S.C15H14BrNO3S/c1-14-12-15(6-11-21(14)30(26,28)29)13-20(27)17-9-7-16(8-10-17)18-4-2-3-5-19(18)22(23,24)25;1-10-8-11(2-7-15(10)21(17,19)20)9-14(18)12-3-5-13(16)6-4-12/h2-12H,13H2,1H3,(H2,26,28,29);2-8H,9H2,1H3,(H2,17,19,20).
What are the key properties of 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 801.70 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2-oxoethyl]-2-methylbenzenesulfonamide;2-methyl-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 161282429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).