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

C20H17BrF3NO4S2 — CID 139561507

IUPAC(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)/C(=C/c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)9-13-3-4-15(20(22,23)24)10-17(13)29-11-12-7-14-5-6-28-19(14)16(21)8-12/h3-10,25H,11H2,1-2H3/b18-9+
InChIKeyHGRUEJGPDCOTDV-GIJQJNRQSA-N
MW536.39 g/mol
LogP6.00
Rot. Bonds7

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

(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide (PubChem CID 139561507) has the molecular formula C20H17BrF3NO4S2 and a molecular weight of 536.39 g/mol. Its IUPAC name is (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
PubChem CID139561507
Molecular FormulaC20H17BrF3NO4S2
Molecular Weight536.39 g/mol
Exact Mass534.97
IUPAC Name(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
SMILESCNS(=O)(=O)/C(=C/c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)SC
InChIInChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)9-13-3-4-15(20(22,23)24)10-17(13)29-11-12-7-14-5-6-28-19(14)16(21)8-12/h3-10,25H,11H2,1-2H3/b18-9+
InChIKeyHGRUEJGPDCOTDV-GIJQJNRQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The IUPAC name of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide (CID 139561507) is (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide.
What is the SMILES notation for (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The canonical SMILES for (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide is CNS(=O)(=O)/C(=C/c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)SC.
What is the InChIKey of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
The InChIKey is HGRUEJGPDCOTDV-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H17BrF3NO4S2/c1-25-31(26,27)18(30-2)9-13-3-4-15(20(22,23)24)10-17(13)29-11-12-7-14-5-6-28-19(14)16(21)8-12/h3-10,25H,11H2,1-2H3/b18-9+.
What are the key properties of (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide?
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(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 (E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide is sourced from PubChem (CID 139561507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).