4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H22F3NO6S — CID 12017687

IUPAC4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCOCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22F3NO6S/c1-33-14-13-28(35(31,32)20-5-3-2-4-6-20)21-12-11-19(24(25,26)27)15-22(21)34-16-17-7-9-18(10-8-17)23(29)30/h2-12,15H,13-14,16H2,1H3,(H,29,30)
InChIKeyBMEWHCGQLYBHEP-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.82
Rot. Bonds10

About 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 12017687) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID12017687
Molecular FormulaC24H22F3NO6S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Name4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCOCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22F3NO6S/c1-33-14-13-28(35(31,32)20-5-3-2-4-6-20)21-12-11-19(24(25,26)27)15-22(21)34-16-17-7-9-18(10-8-17)23(29)30/h2-12,15H,13-14,16H2,1H3,(H,29,30)
InChIKeyBMEWHCGQLYBHEP-UHFFFAOYSA-N
XLogP4.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
Ono-8713
CID 9936595
4-(((4-Ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino)methyl)benzoic acid
CID 1315968
4-[[4,5-Dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]benzoic acid
CID 9826036
3-methyl-4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
CID 10185239
(E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 10229275
3-methyl-4-[2-[N-isobutyl-N-(5-methyl-2-furylsulfonyl)amino]-4,5-dimethylphenoxymethyl]benzoic Acid
CID 10299802
2-[(3-Methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 276464
Methyl 4-{[(4-methoxyphenyl)(phenylsulfonyl)amino]methyl}benzoate
CID 2856803
N-(2-ethoxyphenyl)-2-fluoro-N-methyl-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 4096640

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 12017687) is 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is COCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is BMEWHCGQLYBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-33-14-13-28(35(31,32)20-5-3-2-4-6-20)21-12-11-19(24(25,26)27)15-22(21)34-16-17-7-9-18(10-8-17)23(29)30/h2-12,15H,13-14,16H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 509.50 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(2-methoxyethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 12017687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).