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

C21H22F3NO5S — CID 167444833

IUPAC3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCCC1
InChIInChI=1S/C21H22F3NO5S/c1-2-13-7-8-14(20(26)27)11-19(13)31(28,29)25-17-12-15(21(22,23)24)9-10-18(17)30-16-5-3-4-6-16/h7-12,16,25H,2-6H2,1H3,(H,26,27)
InChIKeySROVMJNVIZITAN-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.09
Rot. Bonds7

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

3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (PubChem CID 167444833) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
PubChem CID167444833
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCCC1
InChIInChI=1S/C21H22F3NO5S/c1-2-13-7-8-14(20(26)27)11-19(13)31(28,29)25-17-12-15(21(22,23)24)9-10-18(17)30-16-5-3-4-6-16/h7-12,16,25H,2-6H2,1H3,(H,26,27)
InChIKeySROVMJNVIZITAN-UHFFFAOYSA-N
XLogP5.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (CID 167444833) is 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OC1CCCC1.
What is the InChIKey of 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is SROVMJNVIZITAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-2-13-7-8-14(20(26)27)11-19(13)31(28,29)25-17-12-15(21(22,23)24)9-10-18(17)30-16-5-3-4-6-16/h7-12,16,25H,2-6H2,1H3,(H,26,27).
What are the key properties of 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 457.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopentyloxy-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 167444833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).