tert-butyl 4-ethoxy-3-sulfamoylbenzoate

C13H19NO5S — CID 65380420

IUPACtert-butyl 4-ethoxy-3-sulfamoylbenzoate
SMILESCCOc1ccc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO5S/c1-5-18-10-7-6-9(8-11(10)20(14,16)17)12(15)19-13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16,17)
InChIKeyLJLSEOFDJKBGSS-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl 4-ethoxy-3-sulfamoylbenzoate

tert-butyl 4-ethoxy-3-sulfamoylbenzoate (PubChem CID 65380420) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl 4-ethoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-ethoxy-3-sulfamoylbenzoate
PubChem CID65380420
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nametert-butyl 4-ethoxy-3-sulfamoylbenzoate
SMILESCCOc1ccc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO5S/c1-5-18-10-7-6-9(8-11(10)20(14,16)17)12(15)19-13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16,17)
InChIKeyLJLSEOFDJKBGSS-UHFFFAOYSA-N
XLogP1.69
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropylethyl 4-ethoxy-3-sulfamoylbenzoate
CID 106207062
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
N-butan-2-yl-4-ethoxy-3-sulfamoylbenzamide
CID 60722617
N-butyl-4-ethoxy-N-methyl-3-sulfamoylbenzamide
CID 65373100
4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
4-ethoxy-N-(2-methoxypropyl)-3-sulfamoylbenzamide
CID 102701176
4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
CID 82921849
N-(4-ethoxy-3-sulfamoylphenyl)propanamide
CID 43134014
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
ethyl 3,4-diethoxybenzoate
CID 586407
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethoxy-3-sulfamoylbenzoate?
The IUPAC name of tert-butyl 4-ethoxy-3-sulfamoylbenzoate (CID 65380420) is tert-butyl 4-ethoxy-3-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 4-ethoxy-3-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 4-ethoxy-3-sulfamoylbenzoate is CCOc1ccc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O.
What is the InChIKey of tert-butyl 4-ethoxy-3-sulfamoylbenzoate?
The InChIKey is LJLSEOFDJKBGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-5-18-10-7-6-9(8-11(10)20(14,16)17)12(15)19-13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16,17).
What are the key properties of tert-butyl 4-ethoxy-3-sulfamoylbenzoate?
tert-butyl 4-ethoxy-3-sulfamoylbenzoate has a molecular weight of 301.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 65380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).