[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate

C14H19NO5S — CID 18080442

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-10(2)8-15-13(16)9-20-14(17)11-6-4-5-7-12(11)21(3,18)19/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyWUMZYMLNFXXWRK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.02
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 18080442) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID18080442
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-10(2)8-15-13(16)9-20-14(17)11-6-4-5-7-12(11)21(3,18)19/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyWUMZYMLNFXXWRK-UHFFFAOYSA-N
XLogP1.02
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(2-methylpropylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812083

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 18080442) is [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate is CC(C)CNC(=O)COC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is WUMZYMLNFXXWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)8-15-13(16)9-20-14(17)11-6-4-5-7-12(11)21(3,18)19/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 313.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).