[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

C18H18N2O6S — CID 154754103

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H18N2O6S/c1-11(17(22)20-14-8-6-12(7-9-14)16(19)21)26-18(23)13-4-3-5-15(10-13)27(2,24)25/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyNCSVLRUFBGPNDU-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.37
Rot. Bonds6

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (PubChem CID 154754103) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
PubChem CID154754103
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H18N2O6S/c1-11(17(22)20-14-8-6-12(7-9-14)16(19)21)26-18(23)13-4-3-5-15(10-13)27(2,24)25/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeyNCSVLRUFBGPNDU-UHFFFAOYSA-N
XLogP1.37
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 41072011
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42977693
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199659
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (CID 154754103) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is CC(OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The InChIKey is NCSVLRUFBGPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11(17(22)20-14-8-6-12(7-9-14)16(19)21)26-18(23)13-4-3-5-15(10-13)27(2,24)25/h3-11H,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate has a molecular weight of 390.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 154754103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).