ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate

C12H17NO4S — CID 63839844

IUPACethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
SMILESCCOC(=O)c1c(C)cc(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO4S/c1-5-17-12(14)10-7(2)6-8(3)11(9(10)4)18(13,15)16/h6H,5H2,1-4H3,(H2,13,15,16)
InChIKeyPTBJCPXNDGOGHN-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.44
Rot. Bonds3

About ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate

ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate (PubChem CID 63839844) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
PubChem CID63839844
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Nameethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
SMILESCCOC(=O)c1c(C)cc(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO4S/c1-5-17-12(14)10-7(2)6-8(3)11(9(10)4)18(13,15)16/h6H,5H2,1-4H3,(H2,13,15,16)
InChIKeyPTBJCPXNDGOGHN-UHFFFAOYSA-N
XLogP1.44
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N,2,4,6-tetramethyl-3-sulfamoylbenzamide
CID 65375039
oxetan-3-yl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 102608695
2,4,6-trimethyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65373603
N-(1-methoxypropan-2-yl)-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65374186
N-cyclopropyl-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65373441
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
3-(1,2-diamino-3-ethoxycarbonylpyridin-1-ium-4-yl)-2,4,6-trimethylbenzenesulfonic acid
CID 140552624
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
2,3,5,6-tetramethylbenzenesulfonamide
CID 5028412
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The IUPAC name of ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate (CID 63839844) is ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate.
What is the SMILES notation for ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The canonical SMILES for ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate is CCOC(=O)c1c(C)cc(C)c(S(N)(=O)=O)c1C.
What is the InChIKey of ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate?
The InChIKey is PTBJCPXNDGOGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-5-17-12(14)10-7(2)6-8(3)11(9(10)4)18(13,15)16/h6H,5H2,1-4H3,(H2,13,15,16).
What are the key properties of ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate?
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate has a molecular weight of 271.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate is sourced from PubChem (CID 63839844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).