4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide

C25H24N2O4S — CID 26532556

IUPAC4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H24N2O4S/c1-31-24-9-5-4-8-23(24)26-32(29,30)22-13-10-19(11-14-22)12-15-25(28)27-17-16-20-6-2-3-7-21(20)18-27/h2-15,26H,16-18H2,1H3/b15-12+
InChIKeyHXYDBEXOXUDNDF-NTCAYCPXSA-N
MW448.54 g/mol
LogP4.09
Rot. Bonds6

About 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide

4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 26532556) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID26532556
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H24N2O4S/c1-31-24-9-5-4-8-23(24)26-32(29,30)22-13-10-19(11-14-22)12-15-25(28)27-17-16-20-6-2-3-7-21(20)18-27/h2-15,26H,16-18H2,1H3/b15-12+
InChIKeyHXYDBEXOXUDNDF-NTCAYCPXSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]benzenesulfonamide
CID 26877492
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 46533187
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 32766654
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
(E)-N-(4-fluoro-2-methylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26886402

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 26532556) is 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is HXYDBEXOXUDNDF-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-31-24-9-5-4-8-23(24)26-32(29,30)22-13-10-19(11-14-22)12-15-25(28)27-17-16-20-6-2-3-7-21(20)18-27/h2-15,26H,16-18H2,1H3/b15-12+.
What are the key properties of 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide?
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 26532556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).