3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid

C25H20ClN3O5S — CID 163248006

IUPAC3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
SMILESCc1cccc(C)c1-c1cc(Oc2cc(C(=O)O)ccc2Cl)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H20ClN3O5S/c1-15-7-6-8-16(2)23(15)20-14-22(34-21-13-17(24(30)31)11-12-19(21)26)28-25(27-20)29-35(32,33)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyXOSUCGZYRSIPGN-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.71
Rot. Bonds7

About 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid

3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid (PubChem CID 163248006) has the molecular formula C25H20ClN3O5S and a molecular weight of 509.97 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
PubChem CID163248006
Molecular FormulaC25H20ClN3O5S
Molecular Weight509.97 g/mol
Exact Mass509.08
IUPAC Name3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
SMILESCc1cccc(C)c1-c1cc(Oc2cc(C(=O)O)ccc2Cl)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H20ClN3O5S/c1-15-7-6-8-16(2)23(15)20-14-22(34-21-13-17(24(30)31)11-12-19(21)26)28-25(27-20)29-35(32,33)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyXOSUCGZYRSIPGN-UHFFFAOYSA-N
XLogP5.71
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244845
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244052
4-[2-(benzenesulfonamido)-6-phenoxypyrimidin-4-yl]benzoic acid
CID 170394517
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655760
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid?
The IUPAC name of 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid (CID 163248006) is 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid is Cc1cccc(C)c1-c1cc(Oc2cc(C(=O)O)ccc2Cl)nc(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid?
The InChIKey is XOSUCGZYRSIPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S/c1-15-7-6-8-16(2)23(15)20-14-22(34-21-13-17(24(30)31)11-12-19(21)26)28-25(27-20)29-35(32,33)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid?
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid has a molecular weight of 509.97 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid is sourced from PubChem (CID 163248006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).