2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid

C23H20Cl2N2O9S — CID 68555410

IUPAC2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid
SMILESCN(C)S(=O)(=O)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)Oc3ccc(O)cc3)cc2Cl)ccc1O
InChIInChI=1S/C23H20Cl2N2O9S/c1-26(2)37(33,34)20-11-16(7-8-19(20)29)35-22-17(24)9-13(10-18(22)25)27(12-21(30)31)23(32)36-15-5-3-14(28)4-6-15/h3-11,28-29H,12H2,1-2H3,(H,30,31)
InChIKeyVFBNLCWDOIUXJD-UHFFFAOYSA-N
MW571.39 g/mol
LogP4.54
Rot. Bonds8

About 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid

2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid (PubChem CID 68555410) has the molecular formula C23H20Cl2N2O9S and a molecular weight of 571.39 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid
PubChem CID68555410
Molecular FormulaC23H20Cl2N2O9S
Molecular Weight571.39 g/mol
Exact Mass570.03
IUPAC Name2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid
SMILESCN(C)S(=O)(=O)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)Oc3ccc(O)cc3)cc2Cl)ccc1O
InChIInChI=1S/C23H20Cl2N2O9S/c1-26(2)37(33,34)20-11-16(7-8-19(20)29)35-22-17(24)9-13(10-18(22)25)27(12-21(30)31)23(32)36-15-5-3-14(28)4-6-15/h3-11,28-29H,12H2,1-2H3,(H,30,31)
InChIKeyVFBNLCWDOIUXJD-UHFFFAOYSA-N
XLogP4.54
TPSA153.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.39
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid (CID 68555410) is 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid is CN(C)S(=O)(=O)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)Oc3ccc(O)cc3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid?
The InChIKey is VFBNLCWDOIUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O9S/c1-26(2)37(33,34)20-11-16(7-8-19(20)29)35-22-17(24)9-13(10-18(22)25)27(12-21(30)31)23(32)36-15-5-3-14(28)4-6-15/h3-11,28-29H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid?
2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid has a molecular weight of 571.39 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid is sourced from PubChem (CID 68555410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).