2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide

C20H17BrF3NO4S2 — CID 139561489

IUPAC2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)C(=Cc1c(OCc2cc(Br)c3occc3c2)cccc1C(F)(F)F)SC
InChIInChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)10-14-15(20(22,23)24)4-3-5-17(14)29-11-12-8-13-6-7-28-19(13)16(21)9-12/h3-10,25H,11H2,1-2H3
InChIKeyCUSGMOBPXSYMQY-UHFFFAOYSA-N
MW536.39 g/mol
LogP6.00
Rot. Bonds7

About 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide (PubChem CID 139561489) has the molecular formula C20H17BrF3NO4S2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide.

Molecular Properties

Compound Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
PubChem CID139561489
Molecular FormulaC20H17BrF3NO4S2
Molecular Weight536.39 g/mol
Exact Mass534.97
IUPAC Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)C(=Cc1c(OCc2cc(Br)c3occc3c2)cccc1C(F)(F)F)SC
InChIInChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)10-14-15(20(22,23)24)4-3-5-17(14)29-11-12-8-13-6-7-28-19(13)16(21)9-12/h3-10,25H,11H2,1-2H3
InChIKeyCUSGMOBPXSYMQY-UHFFFAOYSA-N
XLogP6.00
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561590
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561507
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561607
2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-fluorobenzaldehyde
CID 139560643
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
CID 146237096
7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
CID 139576520
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
CID 139576261
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid
CID 175256538
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
CID 139561372
dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
CID 159405498
7-bromo-5-ethyl-1-benzofuran
CID 84689558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The IUPAC name of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide (CID 139561489) is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide.
What is the SMILES notation for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The canonical SMILES for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide is CNS(=O)(=O)C(=Cc1c(OCc2cc(Br)c3occc3c2)cccc1C(F)(F)F)SC.
What is the InChIKey of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The InChIKey is CUSGMOBPXSYMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)10-14-15(20(22,23)24)4-3-5-17(14)29-11-12-8-13-6-7-28-19(13)16(21)9-12/h3-10,25H,11H2,1-2H3.
What are the key properties of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide has a molecular weight of 536.39 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide is sourced from PubChem (CID 139561489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).