2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

C20H22INO7S — CID 143893974

IUPAC2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyWIIVJRHXOYSTNM-UHFFFAOYSA-N
MW547.37 g/mol
LogP3.50
Rot. Bonds8

About 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (PubChem CID 143893974) has the molecular formula C20H22INO7S and a molecular weight of 547.37 g/mol. Its IUPAC name is 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
PubChem CID143893974
Molecular FormulaC20H22INO7S
Molecular Weight547.37 g/mol
Exact Mass547.02
IUPAC Name2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyWIIVJRHXOYSTNM-UHFFFAOYSA-N
XLogP3.50
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-phenoxybenzenesulfonamide
CID 802736
{[4-Phenoxy-benzenesulphonyl]-hydroxycarbamoylmethyl-amino}-acetic acid
CID 16126723
N-[(4-methoxyphenyl)sulfonyl]-N-(2-phenylethyl)glycine
CID 740850
2-[(4-Methoxyphenyl)sulfonyl-methylamino]acetic acid
CID 362743
2-[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]but-2-enyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 145956930
N-methyl-N-(4-phenoxybenzenesulfonyl)glycine
CID 6463212
Methyl 2-(4-{4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy}benzenesulfonamido)acetate
CID 4095161
{[4-(4-Fluoro-phenoxy)-benzenesulphonyl]-carboxymethyl-amino}-acetic acid
CID 66916729
{[4-(4-Fluoro-phenoxy)-benzenesulphonyl]-tert-butoxycarbonylmethyl-amino}-aceticacid tert-butyl ester
CID 67312951
Methyl 2-[(2-ethoxy-2-oxoethyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3,3-dimethylpent-4-enoate
CID 69746719
(t-Butoxycarbonyl)methyl--N--[4-(4-fluorophenoxy)benzenesulfonyl]-D-penicillamine
CID 131721449
2-[[4-(4-Fluorophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 154460480

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (CID 143893974) is 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The InChIKey is WIIVJRHXOYSTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO7S/c1-20(2,3)29-19(25)13-22(12-18(23)24)30(26,27)17-10-8-16(9-11-17)28-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid has a molecular weight of 547.37 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 143893974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).