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

C20H20BrNO4S2 — CID 139561590

IUPAC2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)C(=Cc1c(C)cccc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C20H20BrNO4S2/c1-13-5-4-6-18(16(13)11-19(27-3)28(23,24)22-2)26-12-14-9-15-7-8-25-20(15)17(21)10-14/h4-11,22H,12H2,1-3H3
InChIKeyPXQZFCSMSYFXHF-UHFFFAOYSA-N
MW482.42 g/mol
LogP5.29
Rot. Bonds7

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

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide (PubChem CID 139561590) has the molecular formula C20H20BrNO4S2 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide.

Molecular Properties

Compound Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
PubChem CID139561590
Molecular FormulaC20H20BrNO4S2
Molecular Weight482.42 g/mol
Exact Mass481.00
IUPAC Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)C(=Cc1c(C)cccc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C20H20BrNO4S2/c1-13-5-4-6-18(16(13)11-19(27-3)28(23,24)22-2)26-12-14-9-15-7-8-25-20(15)17(21)10-14/h4-11,22H,12H2,1-3H3
InChIKeyPXQZFCSMSYFXHF-UHFFFAOYSA-N
XLogP5.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide with MolForge

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Related Compounds

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561489
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561607
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561507
2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-fluorobenzaldehyde
CID 139560643
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-(methanesulfonamidomethyl)phenyl]acetic acid
CID 175256538
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
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
CID 139561372
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
CID 146237096
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173
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-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The IUPAC name of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide (CID 139561590) is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide.
What is the SMILES notation for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The canonical SMILES for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide is CNS(=O)(=O)C(=Cc1c(C)cccc1OCc1cc(Br)c2occc2c1)SC.
What is the InChIKey of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The InChIKey is PXQZFCSMSYFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S2/c1-13-5-4-6-18(16(13)11-19(27-3)28(23,24)22-2)26-12-14-9-15-7-8-25-20(15)17(21)10-14/h4-11,22H,12H2,1-3H3.
What are the key properties of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide has a molecular weight of 482.42 g/mol, XLogP of 5.29, 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-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide is sourced from PubChem (CID 139561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).