(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

C24H22N2O4S — CID 45191408

IUPAC(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)cc1
InChIInChI=1S/C24H22N2O4S/c1-31(28,29)22-8-5-18(6-9-22)19-7-10-23-20(13-19)14-21(30-23)16-26-24(27)11-4-17-3-2-12-25-15-17/h2-13,15,21H,14,16H2,1H3,(H,26,27)/b11-4+
InChIKeySDLDSGBOBUZGNJ-NYYWCZLTSA-N
MW434.52 g/mol
LogP3.29
Rot. Bonds6

About (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 45191408) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID45191408
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)cc1
InChIInChI=1S/C24H22N2O4S/c1-31(28,29)22-8-5-18(6-9-22)19-7-10-23-20(13-19)14-21(30-23)16-26-24(27)11-4-17-3-2-12-25-15-17/h2-13,15,21H,14,16H2,1H3,(H,26,27)/b11-4+
InChIKeySDLDSGBOBUZGNJ-NYYWCZLTSA-N
XLogP3.29
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 45191408) is (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is CS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)cc1.
What is the InChIKey of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SDLDSGBOBUZGNJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-31(28,29)22-8-5-18(6-9-22)19-7-10-23-20(13-19)14-21(30-23)16-26-24(27)11-4-17-3-2-12-25-15-17/h2-13,15,21H,14,16H2,1H3,(H,26,27)/b11-4+.
What are the key properties of (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 434.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 45191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).