ethyl 2,3-dimethyl-5-sulfamoylbenzoate

C11H15NO4S — CID 63840159

IUPACethyl 2,3-dimethyl-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)cc(C)c1C
InChIInChI=1S/C11H15NO4S/c1-4-16-11(13)10-6-9(17(12,14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3,(H2,12,14,15)
InChIKeyCTMXFFOHDQAVFY-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.13
Rot. Bonds3

About ethyl 2,3-dimethyl-5-sulfamoylbenzoate

ethyl 2,3-dimethyl-5-sulfamoylbenzoate (PubChem CID 63840159) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-5-sulfamoylbenzoate
PubChem CID63840159
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Nameethyl 2,3-dimethyl-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)cc(C)c1C
InChIInChI=1S/C11H15NO4S/c1-4-16-11(13)10-6-9(17(12,14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3,(H2,12,14,15)
InChIKeyCTMXFFOHDQAVFY-UHFFFAOYSA-N
XLogP1.13
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 65382072
2,3-dimethyl-5-sulfamoylbenzamide
CID 65373668
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
N,N,2,3-tetramethyl-5-sulfamoylbenzamide
CID 65373871
2,3-dimethyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387258
N-(1-methoxybutan-2-yl)-2,3-dimethyl-5-sulfamoylbenzamide
CID 65379978
N-butan-2-yl-N-ethyl-2,3-dimethyl-5-sulfamoylbenzamide
CID 65387000
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
N-ethyl-2,3-dimethyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65387190
N-(2-methoxyethyl)-N,2,3-trimethyl-5-sulfamoylbenzamide
CID 65387633

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of ethyl 2,3-dimethyl-5-sulfamoylbenzoate (CID 63840159) is ethyl 2,3-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for ethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for ethyl 2,3-dimethyl-5-sulfamoylbenzoate is CCOC(=O)c1cc(S(N)(=O)=O)cc(C)c1C.
What is the InChIKey of ethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The InChIKey is CTMXFFOHDQAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-16-11(13)10-6-9(17(12,14)15)5-7(2)8(10)3/h5-6H,4H2,1-3H3,(H2,12,14,15).
What are the key properties of ethyl 2,3-dimethyl-5-sulfamoylbenzoate?
ethyl 2,3-dimethyl-5-sulfamoylbenzoate has a molecular weight of 257.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 63840159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).