3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide

C18H18N2O4S — CID 69086548

IUPAC3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide
SMILESNC(=O)C(O)=Cc1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H18N2O4S/c19-18(22)17(21)9-14-6-7-15-10-20(11-16(15)8-14)25(23,24)12-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H2,19,22)
InChIKeyMFFXGPXLDCKHLO-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide

3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide (PubChem CID 69086548) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide
PubChem CID69086548
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide
SMILESNC(=O)C(O)=Cc1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H18N2O4S/c19-18(22)17(21)9-14-6-7-15-10-20(11-16(15)8-14)25(23,24)12-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H2,19,22)
InChIKeyMFFXGPXLDCKHLO-UHFFFAOYSA-N
XLogP1.92
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone
CID 162676853
(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane
CID 21220316
2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 69086026
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512161
4-(4-benzylsulfonylpiperazin-1-yl)pyridine-2-carboxamide
CID 133313373
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
3-(4-benzylsulfonylpiperazin-1-yl)phenol
CID 75402119

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide?
The IUPAC name of 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide (CID 69086548) is 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide.
What is the SMILES notation for 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide?
The canonical SMILES for 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide is NC(=O)C(O)=Cc1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide?
The InChIKey is MFFXGPXLDCKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c19-18(22)17(21)9-14-6-7-15-10-20(11-16(15)8-14)25(23,24)12-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H2,19,22).
What are the key properties of 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide?
3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide has a molecular weight of 358.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide is sourced from PubChem (CID 69086548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).