[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C15H21NO5S — CID 40550481

IUPAC[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-3-4-9-16-14(17)10-21-15(18)13-7-5-12(6-8-13)11-22(2,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyNUPJVZFCVMOILX-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.30
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 40550481) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID40550481
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-3-4-9-16-14(17)10-21-15(18)13-7-5-12(6-8-13)11-22(2,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyNUPJVZFCVMOILX-UHFFFAOYSA-N
XLogP1.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.30
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

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 30810938
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238598
[2-(butylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61485782
[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753167
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 40550481) is [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CCCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is NUPJVZFCVMOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-4-9-16-14(17)10-21-15(18)13-7-5-12(6-8-13)11-22(2,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 327.40 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 40550481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).