(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide

C15H20N2O4S — CID 24958809

IUPAC(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
SMILESCCCCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C15H20N2O4S/c1-2-3-8-22(20,21)17-10-13-6-4-12(9-14(13)11-17)5-7-15(18)16-19/h4-7,9,19H,2-3,8,10-11H2,1H3,(H,16,18)/b7-5+
InChIKeyKOFMBADKUOADEN-FNORWQNLSA-N
MW324.40 g/mol
LogP1.65
Rot. Bonds6

About (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide

(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide (PubChem CID 24958809) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
PubChem CID24958809
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
SMILESCCCCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C15H20N2O4S/c1-2-3-8-22(20,21)17-10-13-6-4-12(9-14(13)11-17)5-7-15(18)16-19/h4-7,9,19H,2-3,8,10-11H2,1H3,(H,16,18)/b7-5+
InChIKeyKOFMBADKUOADEN-FNORWQNLSA-N
XLogP1.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide (CID 24958809) is (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide is CCCCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1.
What is the InChIKey of (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The InChIKey is KOFMBADKUOADEN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-3-8-22(20,21)17-10-13-6-4-12(9-14(13)11-17)5-7-15(18)16-19/h4-7,9,19H,2-3,8,10-11H2,1H3,(H,16,18)/b7-5+.
What are the key properties of (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
(E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide has a molecular weight of 324.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide is sourced from PubChem (CID 24958809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).