4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid

C23H19FN4O4S — CID 167593949

IUPAC4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H19FN4O4S/c1-2-15-6-7-17(23(29)30)12-22(15)33(31,32)13-18-11-20(28-14-25-26-27-28)8-9-21(18)16-4-3-5-19(24)10-16/h3-12,14H,2,13H2,1H3,(H,29,30)
InChIKeyLJGYIUIKYYVWON-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.70
Rot. Bonds7

About 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167593949) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167593949
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H19FN4O4S/c1-2-15-6-7-17(23(29)30)12-22(15)33(31,32)13-18-11-20(28-14-25-26-27-28)8-9-21(18)16-4-3-5-19(24)10-16/h3-12,14H,2,13H2,1H3,(H,29,30)
InChIKeyLJGYIUIKYYVWON-UHFFFAOYSA-N
XLogP3.70
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

4-Ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271234
4-Ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271383
Methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 166018844
4-Ethyl-3-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167619151
2-[[3-Methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid
CID 146601001
4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167653190
2-Methylsulfonyl-5-(1H-tetrazol-1-yl)benzoic Acid
CID 18464865
3-(2-Methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid
CID 67316552
4-Ethyl-3-[[2-phenyl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271322
3-[[2-Cyclohexyl-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 156384606
4-Phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylmethyl]benzoic acid
CID 158665467
2-[[3-Methyl-4-(tetrazol-1-yl)phenyl]sulfonylmethyl]-4-phenylbenzoic acid
CID 161905416

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (CID 167593949) is 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(F)c1.
What is the InChIKey of 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is LJGYIUIKYYVWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-2-15-6-7-17(23(29)30)12-22(15)33(31,32)13-18-11-20(28-14-25-26-27-28)8-9-21(18)16-4-3-5-19(24)10-16/h3-12,14H,2,13H2,1H3,(H,29,30).
What are the key properties of 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).