methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate

C21H19NO4S — CID 122194780

IUPACmethyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-26-21(23)19-8-4-16(5-9-19)14-15-2-6-17(7-3-15)18-10-12-20(13-11-18)27(22,24)25/h2-13H,14H2,1H3,(H2,22,24,25)
InChIKeyXMVBONCFTOUODA-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.38
Rot. Bonds5

About methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate

methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate (PubChem CID 122194780) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
PubChem CID122194780
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-26-21(23)19-8-4-16(5-9-19)14-15-2-6-17(7-3-15)18-10-12-20(13-11-18)27(22,24)25/h2-13H,14H2,1H3,(H2,22,24,25)
InChIKeyXMVBONCFTOUODA-UHFFFAOYSA-N
XLogP3.38
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate (CID 122194780) is methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate?
The InChIKey is XMVBONCFTOUODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-26-21(23)19-8-4-16(5-9-19)14-15-2-6-17(7-3-15)18-10-12-20(13-11-18)27(22,24)25/h2-13H,14H2,1H3,(H2,22,24,25).
What are the key properties of methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate?
methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate is sourced from PubChem (CID 122194780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).