[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C19H21NO5S2 — CID 8957355

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S2/c1-14-6-8-15(9-7-14)12-26-13-19(22)25-11-18(21)20-16-4-3-5-17(10-16)27(2,23)24/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyODILEBJWHXHMFW-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.81
Rot. Bonds8

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 8957355) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID8957355
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S2/c1-14-6-8-15(9-7-14)12-26-13-19(22)25-11-18(21)20-16-4-3-5-17(10-16)27(2,23)24/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyODILEBJWHXHMFW-UHFFFAOYSA-N
XLogP2.81
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994869
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773370
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
CID 8970808
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773480

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 8957355) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is ODILEBJWHXHMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-14-6-8-15(9-7-14)12-26-13-19(22)25-11-18(21)20-16-4-3-5-17(10-16)27(2,23)24/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 407.51 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] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 8957355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).