[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate

C18H19NO5S — CID 663942

IUPAC[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(25(22,23)16-11-7-4-8-12-16)17(24-14(2)20)18(21)19-15-9-5-3-6-10-15/h3-13,17H,1-2H3,(H,19,21)
InChIKeyGPJGVXURDZKZNZ-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.42
Rot. Bonds6

About [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate

[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate (PubChem CID 663942) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate
PubChem CID663942
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(25(22,23)16-11-7-4-8-12-16)17(24-14(2)20)18(21)19-15-9-5-3-6-10-15/h3-13,17H,1-2H3,(H,19,21)
InChIKeyGPJGVXURDZKZNZ-UHFFFAOYSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate (CID 663942) is [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate is CC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate?
The InChIKey is GPJGVXURDZKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13(25(22,23)16-11-7-4-8-12-16)17(24-14(2)20)18(21)19-15-9-5-3-6-10-15/h3-13,17H,1-2H3,(H,19,21).
What are the key properties of [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate?
[1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate has a molecular weight of 361.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-anilino-3-(benzenesulfonyl)-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 663942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).