4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C25H21NO6S — CID 126480788

IUPAC4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)c1
InChIInChI=1S/C25H21NO6S/c1-15-11-16(2)13-19(12-15)32-18-9-7-17(8-10-18)26-33(30,31)23-14-22(25(28)29)24(27)21-6-4-3-5-20(21)23/h3-14,26-27H,1-2H3,(H,28,29)
InChIKeyMYGYTIHNCCKXSE-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.45
Rot. Bonds6

About 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480788) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480788
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)c1
InChIInChI=1S/C25H21NO6S/c1-15-11-16(2)13-19(12-15)32-18-9-7-17(8-10-18)26-33(30,31)23-14-22(25(28)29)24(27)21-6-4-3-5-20(21)23/h3-14,26-27H,1-2H3,(H,28,29)
InChIKeyMYGYTIHNCCKXSE-UHFFFAOYSA-N
XLogP5.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methylnaphthalen-1-Yl)-2-{[(4-Phenoxyphenyl)sulfonyl]amino}benzoic Acid
CID 73167580
2-Fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CID 134158371
4-Fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CID 134158372
2-Fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CID 134158373
2-Hydroxy-5-[(1-naphthylsulfonyl)amino]benzoic acid
CID 962573
2-Methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2470819
4-[Benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480728
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480736
1-Hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480749
4-[[4-(4-Chlorophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480791
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480820
4-[[4-(3-Bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480821

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480788) is 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is Cc1cc(C)cc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)c1.
What is the InChIKey of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is MYGYTIHNCCKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-15-11-16(2)13-19(12-15)32-18-9-7-17(8-10-18)26-33(30,31)23-14-22(25(28)29)24(27)21-6-4-3-5-20(21)23/h3-14,26-27H,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).