[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C19H20N2O6S — CID 11927664

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C19H20N2O6S/c1-12(22)20-13-8-9-16(26-2)15(10-13)21-18(23)11-27-19(24)14-6-4-5-7-17(14)28(3)25/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)/t28-/m0/s1
InChIKeyKEAIELMNIAJYOF-NDEPHWFRSA-N
MW404.44 g/mol
LogP2.19
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927664) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927664
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C19H20N2O6S/c1-12(22)20-13-8-9-16(26-2)15(10-13)21-18(23)11-27-19(24)14-6-4-5-7-17(14)28(3)25/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)/t28-/m0/s1
InChIKeyKEAIELMNIAJYOF-NDEPHWFRSA-N
XLogP2.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926668
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926927
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8642070
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 3-phenylpropanoate
CID 9016443
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927664) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccccc1[S@](C)=O.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is KEAIELMNIAJYOF-NDEPHWFRSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-12(22)20-13-8-9-16(26-2)15(10-13)21-18(23)11-27-19(24)14-6-4-5-7-17(14)28(3)25/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)/t28-/m0/s1.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 404.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).