(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide

C21H22BrNO4S2 — CID 139561607

IUPAC(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)/C(=C/c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C21H22BrNO4S2/c1-13-7-17(11-20(28-4)29(24,25)23-3)19(8-14(13)2)27-12-15-9-16-5-6-26-21(16)18(22)10-15/h5-11,23H,12H2,1-4H3/b20-11+
InChIKeyOXFSLIIKZVUPNM-RGVLZGJSSA-N
MW496.45 g/mol
LogP5.60
Rot. Bonds7

About (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide

(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide (PubChem CID 139561607) has the molecular formula C21H22BrNO4S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
PubChem CID139561607
Molecular FormulaC21H22BrNO4S2
Molecular Weight496.45 g/mol
Exact Mass495.02
IUPAC Name(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)/C(=C/c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C21H22BrNO4S2/c1-13-7-17(11-20(28-4)29(24,25)23-3)19(8-14(13)2)27-12-15-9-16-5-6-26-21(16)18(22)10-15/h5-11,23H,12H2,1-4H3/b20-11+
InChIKeyOXFSLIIKZVUPNM-RGVLZGJSSA-N
XLogP5.60
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The IUPAC name of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide (CID 139561607) is (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide.
What is the SMILES notation for (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The canonical SMILES for (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide is CNS(=O)(=O)/C(=C/c1cc(C)c(C)cc1OCc1cc(Br)c2occc2c1)SC.
What is the InChIKey of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The InChIKey is OXFSLIIKZVUPNM-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H22BrNO4S2/c1-13-7-17(11-20(28-4)29(24,25)23-3)19(8-14(13)2)27-12-15-9-16-5-6-26-21(16)18(22)10-15/h5-11,23H,12H2,1-4H3/b20-11+.
What are the key properties of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide has a molecular weight of 496.45 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide is sourced from PubChem (CID 139561607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).