[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C20H23NO6S — CID 9382741

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO6S/c1-14(2)26-12-15-7-9-16(10-8-15)20(23)27-13-19(22)21-17-5-4-6-18(11-17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyDYEKLDOGGIATDH-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.81
Rot. Bonds8

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 9382741) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID9382741
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO6S/c1-14(2)26-12-15-7-9-16(10-8-15)20(23)27-13-19(22)21-17-5-4-6-18(11-17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyDYEKLDOGGIATDH-UHFFFAOYSA-N
XLogP2.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986176
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644435
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 9382741) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is DYEKLDOGGIATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14(2)26-12-15-7-9-16(10-8-15)20(23)27-13-19(22)21-17-5-4-6-18(11-17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 405.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 9382741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).