[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C19H21NO6S — CID 8979150

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-4-25-16-9-7-15(8-10-16)20-18(21)13(2)26-19(22)14-5-11-17(12-6-14)27(3,23)24/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyMWEPSYVMMKGICH-ZDUSSCGKSA-N
MW391.45 g/mol
LogP2.67
Rot. Bonds7

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 8979150) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID8979150
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-4-25-16-9-7-15(8-10-16)20-18(21)13(2)26-19(22)14-5-11-17(12-6-14)27(3,23)24/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyMWEPSYVMMKGICH-ZDUSSCGKSA-N
XLogP2.67
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 8979150) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is MWEPSYVMMKGICH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-25-16-9-7-15(8-10-16)20-18(21)13(2)26-19(22)14-5-11-17(12-6-14)27(3,23)24/h5-13H,4H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 8979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).