2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

C22H28BrNO5S — CID 58713313

IUPAC2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrNO5S/c1-4-14-24(30(27,28)20-9-5-8-18(23)16-20)15-6-7-17-10-12-19(13-11-17)29-22(2,3)21(25)26/h5,8-13,16H,4,6-7,14-15H2,1-3H3,(H,25,26)
InChIKeyWIOJITZTKUCFGA-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.72
Rot. Bonds11

About 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58713313) has the molecular formula C22H28BrNO5S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID58713313
Molecular FormulaC22H28BrNO5S
Molecular Weight498.44 g/mol
Exact Mass497.09
IUPAC Name2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrNO5S/c1-4-14-24(30(27,28)20-9-5-8-18(23)16-20)15-6-7-17-10-12-19(13-11-17)29-22(2,3)21(25)26/h5,8-13,16H,4,6-7,14-15H2,1-3H3,(H,25,26)
InChIKeyWIOJITZTKUCFGA-UHFFFAOYSA-N
XLogP4.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713213
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
CID 58713293
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
2-[(3-bromophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 61060306
3-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 129054506
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992881
N-[(3-bromophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55578028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid (CID 58713313) is 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is CCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WIOJITZTKUCFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO5S/c1-4-14-24(30(27,28)20-9-5-8-18(23)16-20)15-6-7-17-10-12-19(13-11-17)29-22(2,3)21(25)26/h5,8-13,16H,4,6-7,14-15H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 498.44 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58713313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).