methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate

C13H19NO4S — CID 113245478

IUPACmethyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
SMILESCCS(=O)(=O)CCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-3-19(16,17)9-8-14-10-11-4-6-12(7-5-11)13(15)18-2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyZFAALOPBMDCJRK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.00
Rot. Bonds7

About methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate

methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate (PubChem CID 113245478) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
PubChem CID113245478
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
SMILESCCS(=O)(=O)CCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO4S/c1-3-19(16,17)9-8-14-10-11-4-6-12(7-5-11)13(15)18-2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyZFAALOPBMDCJRK-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate (CID 113245478) is methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate is CCS(=O)(=O)CCNCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate?
The InChIKey is ZFAALOPBMDCJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-19(16,17)9-8-14-10-11-4-6-12(7-5-11)13(15)18-2/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate?
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate is sourced from PubChem (CID 113245478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).