2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid

C21H27NO5S — CID 70244746

IUPAC2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CCS(=O)(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C21H27NO5S/c1-21(2,3)18-9-7-16(8-10-18)11-12-28(25,26)22-14-17-5-4-6-19(13-17)27-15-20(23)24/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyZVEZJNHYTXCKLN-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.11
Rot. Bonds9

About 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 70244746) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid
PubChem CID70244746
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CCS(=O)(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C21H27NO5S/c1-21(2,3)18-9-7-16(8-10-18)11-12-28(25,26)22-14-17-5-4-6-19(13-17)27-15-20(23)24/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyZVEZJNHYTXCKLN-UHFFFAOYSA-N
XLogP3.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380868
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
N-[(3-methoxyphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 110779943
1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574
CID 66921358
CID 66921358
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
2-chloro-N-[(3-ethoxyphenyl)methyl]ethanesulfonamide
CID 107650948
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110409723
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid (CID 70244746) is 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid is CC(C)(C)c1ccc(CCS(=O)(=O)NCc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is ZVEZJNHYTXCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-21(2,3)18-9-7-16(8-10-18)11-12-28(25,26)22-14-17-5-4-6-19(13-17)27-15-20(23)24/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).