2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

C21H16F3NO5S — CID 72724999

IUPAC2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C21H16F3NO5S/c1-13-6-9-15(10-7-13)31(28,29)25-18-11-8-14(12-16(18)20(26)27)30-19-5-3-2-4-17(19)21(22,23)24/h2-12,25H,1H3,(H,26,27)
InChIKeyBQZCYQQXUMTWQS-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.31
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 72724999) has the molecular formula C21H16F3NO5S and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID72724999
Molecular FormulaC21H16F3NO5S
Molecular Weight451.42 g/mol
Exact Mass451.07
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C21H16F3NO5S/c1-13-6-9-15(10-7-13)31(28,29)25-18-11-8-14(12-16(18)20(26)27)30-19-5-3-2-4-17(19)21(22,23)24/h2-12,25H,1H3,(H,26,27)
InChIKeyBQZCYQQXUMTWQS-UHFFFAOYSA-N
XLogP5.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-{[(4-Methylphenyl)sulfonyl]amino}-4-Phenoxybenzoic Acid
CID 71300317
2-{[(4-Bromo-2-Fluorophenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71602807
5-(4-Carboxyphenoxy)-2-{[(4-Methylphenyl)sulfonyl]amino}benzoic Acid
CID 71819717
2-Methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2470819
5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 58598755
3-{4-[(4-Methoxyanilino)sulfonyl]phenoxy}benzoic acid
CID 1249025
5-(4-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724943
5-(3-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724944
5-(2-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724945
5-(4-Acetamidophenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724946

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 72724999) is 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is BQZCYQQXUMTWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO5S/c1-13-6-9-15(10-7-13)31(28,29)25-18-11-8-14(12-16(18)20(26)27)30-19-5-3-2-4-17(19)21(22,23)24/h2-12,25H,1H3,(H,26,27).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 451.42 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 72724999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).