[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C20H23NO6S — CID 7467900

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO6S/c1-20(2,3)14-7-5-13(6-8-14)17(22)12-27-19(23)16-11-15(28(21,24)25)9-10-18(16)26-4/h5-11H,12H2,1-4H3,(H2,21,24,25)
InChIKeyNGLOUESMEAAIGD-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.68
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7467900) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7467900
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO6S/c1-20(2,3)14-7-5-13(6-8-14)17(22)12-27-19(23)16-11-15(28(21,24)25)9-10-18(16)26-4/h5-11H,12H2,1-4H3,(H2,21,24,25)
InChIKeyNGLOUESMEAAIGD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890570
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
(4-carbamoylphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 26961268
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467997
[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518455
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 31682557
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42983575
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518351
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7467900) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is NGLOUESMEAAIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-20(2,3)14-7-5-13(6-8-14)17(22)12-27-19(23)16-11-15(28(21,24)25)9-10-18(16)26-4/h5-11H,12H2,1-4H3,(H2,21,24,25).
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7467900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).