2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid

C19H18BrNO6S — CID 175256538

IUPAC2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid
SMILESCS(=O)(=O)NCc1ccc(CC(=O)O)c(OCc2cc(Br)c3occc3c2)c1
InChIInChI=1S/C19H18BrNO6S/c1-28(24,25)21-10-12-2-3-14(9-18(22)23)17(8-12)27-11-13-6-15-4-5-26-19(15)16(20)7-13/h2-8,21H,9-11H2,1H3,(H,22,23)
InChIKeyFEIVDVPKMAIGFA-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.45
Rot. Bonds8

About 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid (PubChem CID 175256538) has the molecular formula C19H18BrNO6S and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid
PubChem CID175256538
Molecular FormulaC19H18BrNO6S
Molecular Weight468.33 g/mol
Exact Mass467.00
IUPAC Name2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid
SMILESCS(=O)(=O)NCc1ccc(CC(=O)O)c(OCc2cc(Br)c3occc3c2)c1
InChIInChI=1S/C19H18BrNO6S/c1-28(24,25)21-10-12-2-3-14(9-18(22)23)17(8-12)27-11-13-6-15-4-5-26-19(15)16(20)7-13/h2-8,21H,9-11H2,1H3,(H,22,23)
InChIKeyFEIVDVPKMAIGFA-UHFFFAOYSA-N
XLogP3.45
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
2-[4-ethoxy-2-[(7-methyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
CID 153350706
2-[4-methoxy-2-[(7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
CID 153350239
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561607
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561590
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-fluorobenzaldehyde
CID 139560643
ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
CID 139560672
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 175094057
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid (CID 175256538) is 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid is CS(=O)(=O)NCc1ccc(CC(=O)O)c(OCc2cc(Br)c3occc3c2)c1.
What is the InChIKey of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid?
The InChIKey is FEIVDVPKMAIGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO6S/c1-28(24,25)21-10-12-2-3-14(9-18(22)23)17(8-12)27-11-13-6-15-4-5-26-19(15)16(20)7-13/h2-8,21H,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid?
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(methanesulfonamidomethyl)phenyl]acetic acid has a molecular weight of 468.33 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 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]-4-(methanesulfonamidomethyl)phenyl]acetic acid is sourced from PubChem (CID 175256538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).