[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C19H20N2O6S — CID 8857074

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N2O6S/c1-3-28(25,26)16-7-5-4-6-15(16)19(24)27-12(2)18(23)21-14-10-8-13(9-11-14)17(20)22/h4-12H,3H2,1-2H3,(H2,20,22)(H,21,23)/t12-/m0/s1
InChIKeyNKGKUYMNPAWWKM-LBPRGKRZSA-N
MW404.44 g/mol
LogP1.76
Rot. Bonds7

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 8857074) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID8857074
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N2O6S/c1-3-28(25,26)16-7-5-4-6-15(16)19(24)27-12(2)18(23)21-14-10-8-13(9-11-14)17(20)22/h4-12H,3H2,1-2H3,(H2,20,22)(H,21,23)/t12-/m0/s1
InChIKeyNKGKUYMNPAWWKM-LBPRGKRZSA-N
XLogP1.76
TPSA132.63 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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307942
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7670970
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307903
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609616
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468200
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916006

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 8857074) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is NKGKUYMNPAWWKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-3-28(25,26)16-7-5-4-6-15(16)19(24)27-12(2)18(23)21-14-10-8-13(9-11-14)17(20)22/h4-12H,3H2,1-2H3,(H2,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 404.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).