4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid

C22H18FN5O4S — CID 155271383

IUPAC4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1c(-c2ccccc2)ccc(-n2cnnn2)c1F
InChIInChI=1S/C22H18FN5O4S/c1-2-14-8-9-16(22(29)30)12-19(14)33(31,32)25-21-17(15-6-4-3-5-7-15)10-11-18(20(21)23)28-13-24-26-27-28/h3-13,25H,2H2,1H3,(H,29,30)
InChIKeyZHQMCNWKHYYXIN-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.53
Rot. Bonds7

About 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271383) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271383
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1c(-c2ccccc2)ccc(-n2cnnn2)c1F
InChIInChI=1S/C22H18FN5O4S/c1-2-14-8-9-16(22(29)30)12-19(14)33(31,32)25-21-17(15-6-4-3-5-7-15)10-11-18(20(21)23)28-13-24-26-27-28/h3-13,25H,2H2,1H3,(H,29,30)
InChIKeyZHQMCNWKHYYXIN-UHFFFAOYSA-N
XLogP3.53
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 155271383) is 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1c(-c2ccccc2)ccc(-n2cnnn2)c1F.
What is the InChIKey of 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ZHQMCNWKHYYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c1-2-14-8-9-16(22(29)30)12-19(14)33(31,32)25-21-17(15-6-4-3-5-7-15)10-11-18(20(21)23)28-13-24-26-27-28/h3-13,25H,2H2,1H3,(H,29,30).
What are the key properties of 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 467.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-fluoro-6-phenyl-3-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).