3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid

C20H20F3NO5S — CID 167444836

IUPAC3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCC1
InChIInChI=1S/C20H20F3NO5S/c1-2-12-6-7-13(19(25)26)10-18(12)30(27,28)24-16-11-14(20(21,22)23)8-9-17(16)29-15-4-3-5-15/h6-11,15,24H,2-5H2,1H3,(H,25,26)
InChIKeyLIFIHMVTHVCDJX-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.70
Rot. Bonds7

About 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid

3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (PubChem CID 167444836) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
PubChem CID167444836
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCC1
InChIInChI=1S/C20H20F3NO5S/c1-2-12-6-7-13(19(25)26)10-18(12)30(27,28)24-16-11-14(20(21,22)23)8-9-17(16)29-15-4-3-5-15/h6-11,15,24H,2-5H2,1H3,(H,25,26)
InChIKeyLIFIHMVTHVCDJX-UHFFFAOYSA-N
XLogP4.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (CID 167444836) is 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCC1.
What is the InChIKey of 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is LIFIHMVTHVCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-2-12-6-7-13(19(25)26)10-18(12)30(27,28)24-16-11-14(20(21,22)23)8-9-17(16)29-15-4-3-5-15/h6-11,15,24H,2-5H2,1H3,(H,25,26).
What are the key properties of 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 443.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclobutyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 167444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).