methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

C23H20FN5O4S — CID 166018844

IUPACmethyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-n2cnnn2)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H20FN5O4S/c1-3-15-7-8-17(23(30)33-2)12-22(15)34(31,32)26-21-13-19(29-14-25-27-28-29)9-10-20(21)16-5-4-6-18(24)11-16/h4-14,26H,3H2,1-2H3
InChIKeyINHJJSWOWXANAE-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.62
Rot. Bonds7

About methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 166018844) has the molecular formula C23H20FN5O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID166018844
Molecular FormulaC23H20FN5O4S
Molecular Weight481.51 g/mol
Exact Mass481.12
IUPAC Namemethyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-n2cnnn2)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H20FN5O4S/c1-3-15-7-8-17(23(30)33-2)12-22(15)34(31,32)26-21-13-19(29-14-25-27-28-29)9-10-20(21)16-5-4-6-18(24)11-16/h4-14,26H,3H2,1-2H3
InChIKeyINHJJSWOWXANAE-UHFFFAOYSA-N
XLogP3.62
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 166018844) is methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-n2cnnn2)ccc1-c1cccc(F)c1.
What is the InChIKey of methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is INHJJSWOWXANAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S/c1-3-15-7-8-17(23(30)33-2)12-22(15)34(31,32)26-21-13-19(29-14-25-27-28-29)9-10-20(21)16-5-4-6-18(24)11-16/h4-14,26H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[[2-(3-fluorophenyl)-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 166018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).