2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid

C19H22BrNO4S — CID 44610512

IUPAC2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
SMILESCN(C)CCS(=O)Cc1cc(Br)ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H22BrNO4S/c1-21(2)8-9-26(24)13-15-12-16(20)6-7-18(15)25-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,22,23)
InChIKeyNDSKGEHDIXXCNJ-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.68
Rot. Bonds9

About 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid

2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid (PubChem CID 44610512) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
PubChem CID44610512
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Name2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
SMILESCN(C)CCS(=O)Cc1cc(Br)ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H22BrNO4S/c1-21(2)8-9-26(24)13-15-12-16(20)6-7-18(15)25-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,22,23)
InChIKeyNDSKGEHDIXXCNJ-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
CID 44610508
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 90915482
[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
CID 67346351
2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66875317
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
[5-bromo-2-(3-bromophenoxy)phenyl]methanol
CID 114061472
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
CID 89107645
CID 89107645

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid (CID 44610512) is 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid is CN(C)CCS(=O)Cc1cc(Br)ccc1Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid?
The InChIKey is NDSKGEHDIXXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-21(2)8-9-26(24)13-15-12-16(20)6-7-18(15)25-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid?
2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid has a molecular weight of 440.36 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44610512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).