[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C21H25NO6S2 — CID 46792069

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(SC)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H25NO6S2/c1-21(2,3)22-30(25,26)19-12-15(8-11-18(19)27-4)20(24)28-13-17(23)14-6-9-16(29-5)10-7-14/h6-12,22H,13H2,1-5H3
InChIKeyCLCGNMLOIJGZTP-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.53
Rot. Bonds8

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 46792069) has the molecular formula C21H25NO6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID46792069
Molecular FormulaC21H25NO6S2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(SC)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H25NO6S2/c1-21(2,3)22-30(25,26)19-12-15(8-11-18(19)27-4)20(24)28-13-17(23)14-6-9-16(29-5)10-7-14/h6-12,22H,13H2,1-5H3
InChIKeyCLCGNMLOIJGZTP-UHFFFAOYSA-N
XLogP3.53
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321609
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321626
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121857
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 43050866
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 46792069) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(SC)cc2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is CLCGNMLOIJGZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S2/c1-21(2,3)22-30(25,26)19-12-15(8-11-18(19)27-4)20(24)28-13-17(23)14-6-9-16(29-5)10-7-14/h6-12,22H,13H2,1-5H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 451.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 46792069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).