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

C23H20F3NO5S — CID 12017688

IUPAC4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F3NO5S/c1-2-27(33(30,31)19-6-4-3-5-7-19)20-13-12-18(23(24,25)26)14-21(20)32-15-16-8-10-17(11-9-16)22(28)29/h3-14H,2,15H2,1H3,(H,28,29)
InChIKeyMCUQWNCABNFGPE-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.20
Rot. Bonds8

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

4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 12017688) has the molecular formula C23H20F3NO5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID12017688
Molecular FormulaC23H20F3NO5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F3NO5S/c1-2-27(33(30,31)19-6-4-3-5-7-19)20-13-12-18(23(24,25)26)14-21(20)32-15-16-8-10-17(11-9-16)22(28)29/h3-14H,2,15H2,1H3,(H,28,29)
InChIKeyMCUQWNCABNFGPE-UHFFFAOYSA-N
XLogP5.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 12017688) is 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CCN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is MCUQWNCABNFGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S/c1-2-27(33(30,31)19-6-4-3-5-7-19)20-13-12-18(23(24,25)26)14-21(20)32-15-16-8-10-17(11-9-16)22(28)29/h3-14H,2,15H2,1H3,(H,28,29).
What are the key properties of 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 479.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(ethyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 12017688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).