[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate

C20H23NO6S — CID 7890570

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(C)cc(C)c(C)c1C
InChIInChI=1S/C20H23NO6S/c1-11-8-12(2)19(14(4)13(11)3)17(22)10-27-20(23)16-9-15(28(21,24)25)6-7-18(16)26-5/h6-9H,10H2,1-5H3,(H2,21,24,25)
InChIKeyCJKKEKNWANPTKR-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.62
Rot. Bonds6

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7890570) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7890570
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(C)cc(C)c(C)c1C
InChIInChI=1S/C20H23NO6S/c1-11-8-12(2)19(14(4)13(11)3)17(22)10-27-20(23)16-9-15(28(21,24)25)6-7-18(16)26-5/h6-9H,10H2,1-5H3,(H2,21,24,25)
InChIKeyCJKKEKNWANPTKR-UHFFFAOYSA-N
XLogP2.62
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2,3,4-trimethoxybenzoate
CID 8610653
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467900
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467997
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518455
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 4848044
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518351
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7890570) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(C)cc(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is CJKKEKNWANPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-11-8-12(2)19(14(4)13(11)3)17(22)10-27-20(23)16-9-15(28(21,24)25)6-7-18(16)26-5/h6-9H,10H2,1-5H3,(H2,21,24,25).
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7890570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).