[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate

C15H21NO5S — CID 2665456

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-11(2)8-9-16-14(17)10-21-15(18)12-4-6-13(7-5-12)22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyQVPSANAVXIFBNS-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.41
Rot. Bonds7

About [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2665456) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2665456
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-11(2)8-9-16-14(17)10-21-15(18)12-4-6-13(7-5-12)22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyQVPSANAVXIFBNS-UHFFFAOYSA-N
XLogP1.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501665
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-(3-methylbutylamino)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974945
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2665456) is [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate is CC(C)CCNC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is QVPSANAVXIFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(2)8-9-16-14(17)10-21-15(18)12-4-6-13(7-5-12)22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 327.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).