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

C14H16N2O4S — CID 24958814

IUPAC(E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)C1CC1)C2)NO
InChIInChI=1S/C14H16N2O4S/c17-14(15-18)6-2-10-1-3-11-8-16(9-12(11)7-10)21(19,20)13-4-5-13/h1-3,6-7,13,18H,4-5,8-9H2,(H,15,17)/b6-2+
InChIKeySPQFHJYZFOFTIK-QHHAFSJGSA-N
MW308.36 g/mol
LogP1.01
Rot. Bonds4

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

(E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide (PubChem CID 24958814) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
PubChem CID24958814
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)C1CC1)C2)NO
InChIInChI=1S/C14H16N2O4S/c17-14(15-18)6-2-10-1-3-11-8-16(9-12(11)7-10)21(19,20)13-4-5-13/h1-3,6-7,13,18H,4-5,8-9H2,(H,15,17)/b6-2+
InChIKeySPQFHJYZFOFTIK-QHHAFSJGSA-N
XLogP1.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.01
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-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide (CID 24958814) is (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)C1CC1)C2)NO.
What is the InChIKey of (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
The InChIKey is SPQFHJYZFOFTIK-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(15-18)6-2-10-1-3-11-8-16(9-12(11)7-10)21(19,20)13-4-5-13/h1-3,6-7,13,18H,4-5,8-9H2,(H,15,17)/b6-2+.
What are the key properties of (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide?
(E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide has a molecular weight of 308.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)-N-hydroxyprop-2-enamide is sourced from PubChem (CID 24958814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).