(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide

C12H14N2O4S — CID 24958071

IUPAC(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
SMILESCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)14-7-10-4-2-9(6-11(10)8-14)3-5-12(15)13-16/h2-6,16H,7-8H2,1H3,(H,13,15)/b5-3+
InChIKeyQGUDIXQEEASIKX-HWKANZROSA-N
MW282.32 g/mol
LogP0.48
Rot. Bonds3

About (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide

(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide (PubChem CID 24958071) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
PubChem CID24958071
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
SMILESCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)14-7-10-4-2-9(6-11(10)8-14)3-5-12(15)13-16/h2-6,16H,7-8H2,1H3,(H,13,15)/b5-3+
InChIKeyQGUDIXQEEASIKX-HWKANZROSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.48
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)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide (CID 24958071) is (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide is CS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1.
What is the InChIKey of (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The InChIKey is QGUDIXQEEASIKX-HWKANZROSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(17,18)14-7-10-4-2-9(6-11(10)8-14)3-5-12(15)13-16/h2-6,16H,7-8H2,1H3,(H,13,15)/b5-3+.
What are the key properties of (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
(E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide has a molecular weight of 282.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 24958071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).