[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate

C14H19NO5S — CID 166191912

IUPAC[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-12(16)20-10-14(17)15-8-5-9-21(18,19)11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)
InChIKeyHVMDQMMJKHBCLR-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.67
Rot. Bonds8

About [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate

[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate (PubChem CID 166191912) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
PubChem CID166191912
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-12(16)20-10-14(17)15-8-5-9-21(18,19)11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)
InChIKeyHVMDQMMJKHBCLR-UHFFFAOYSA-N
XLogP0.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate?
The IUPAC name of [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate (CID 166191912) is [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate is CC(=O)OCC(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate?
The InChIKey is HVMDQMMJKHBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-12(16)20-10-14(17)15-8-5-9-21(18,19)11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,15,17).
What are the key properties of [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate?
[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate has a molecular weight of 313.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate is sourced from PubChem (CID 166191912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).