tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate

C18H20N2O5S — CID 164627639

IUPACtert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-18(2,3)25-17(22)12-7-9-14(10-8-12)20-16(21)13-5-4-6-15(11-13)26(19,23)24/h4-11H,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyJZACWDDUNYEHEV-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate

tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate (PubChem CID 164627639) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate
PubChem CID164627639
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nametert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-18(2,3)25-17(22)12-7-9-14(10-8-12)20-16(21)13-5-4-6-15(11-13)26(19,23)24/h4-11H,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyJZACWDDUNYEHEV-UHFFFAOYSA-N
XLogP2.54
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate (CID 164627639) is tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate?
The InChIKey is JZACWDDUNYEHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-18(2,3)25-17(22)12-7-9-14(10-8-12)20-16(21)13-5-4-6-15(11-13)26(19,23)24/h4-11H,1-3H3,(H,20,21)(H2,19,23,24).
What are the key properties of tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate?
tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate is sourced from PubChem (CID 164627639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).