[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate

C16H23N3O6S — CID 55553637

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C16H23N3O6S/c1-4-8-26(23,24)19-13-7-5-6-12(9-13)15(21)25-10-14(20)18-16(22)17-11(2)3/h5-7,9,11,19H,4,8,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyZAELIVRRPFOQSF-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.23
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate (PubChem CID 55553637) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
PubChem CID55553637
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C16H23N3O6S/c1-4-8-26(23,24)19-13-7-5-6-12(9-13)15(21)25-10-14(20)18-16(22)17-11(2)3/h5-7,9,11,19H,4,8,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyZAELIVRRPFOQSF-UHFFFAOYSA-N
XLogP1.23
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552969
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 51933163
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 2570571
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552742
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate (CID 55553637) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate?
The InChIKey is ZAELIVRRPFOQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-8-26(23,24)19-13-7-5-6-12(9-13)15(21)25-10-14(20)18-16(22)17-11(2)3/h5-7,9,11,19H,4,8,10H2,1-3H3,(H2,17,18,20,22).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate has a molecular weight of 385.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55553637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).