tert-butyl 4-(4-sulfamoylphenyl)benzoate

C17H19NO4S — CID 122194772

IUPACtert-butyl 4-(4-sulfamoylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)22-16(19)14-6-4-12(5-7-14)13-8-10-15(11-9-13)23(18,20)21/h4-11H,1-3H3,(H2,18,20,21)
InChIKeyIKUFKFYJNZPQLM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 4-(4-sulfamoylphenyl)benzoate

tert-butyl 4-(4-sulfamoylphenyl)benzoate (PubChem CID 122194772) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl 4-(4-sulfamoylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-sulfamoylphenyl)benzoate
PubChem CID122194772
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nametert-butyl 4-(4-sulfamoylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)22-16(19)14-6-4-12(5-7-14)13-8-10-15(11-9-13)23(18,20)21/h4-11H,1-3H3,(H2,18,20,21)
InChIKeyIKUFKFYJNZPQLM-UHFFFAOYSA-N
XLogP2.96
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-sulfamoylphenyl)benzoate?
The IUPAC name of tert-butyl 4-(4-sulfamoylphenyl)benzoate (CID 122194772) is tert-butyl 4-(4-sulfamoylphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-sulfamoylphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-sulfamoylphenyl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 4-(4-sulfamoylphenyl)benzoate?
The InChIKey is IKUFKFYJNZPQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-17(2,3)22-16(19)14-6-4-12(5-7-14)13-8-10-15(11-9-13)23(18,20)21/h4-11H,1-3H3,(H2,18,20,21).
What are the key properties of tert-butyl 4-(4-sulfamoylphenyl)benzoate?
tert-butyl 4-(4-sulfamoylphenyl)benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-sulfamoylphenyl)benzoate is sourced from PubChem (CID 122194772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).