[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate

C13H18N2O5S — CID 108570460

IUPAC[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
SMILESCCS(=O)(=O)NCCNC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-21(18,19)15-8-7-14-13(17)11-5-4-6-12(9-11)20-10(2)16/h4-6,9,15H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyBKWFMEPYGQOINY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.28
Rot. Bonds7

About [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate

[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate (PubChem CID 108570460) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
PubChem CID108570460
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
SMILESCCS(=O)(=O)NCCNC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-21(18,19)15-8-7-14-13(17)11-5-4-6-12(9-11)20-10(2)16/h4-6,9,15H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyBKWFMEPYGQOINY-UHFFFAOYSA-N
XLogP0.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate
CID 108570455
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
N-[2-(methanesulfonamido)ethyl]-3-methoxybenzamide
CID 40718415
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926995

Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate (CID 108570460) is [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate is CCS(=O)(=O)NCCNC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate?
The InChIKey is BKWFMEPYGQOINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-21(18,19)15-8-7-14-13(17)11-5-4-6-12(9-11)20-10(2)16/h4-6,9,15H,3,7-8H2,1-2H3,(H,14,17).
What are the key properties of [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate?
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate has a molecular weight of 314.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).