5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide

C20H22N2O4S — CID 26532538

IUPAC5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C20H22N2O4S/c1-21-27(24,25)19-13-15(7-9-18(19)26-2)8-10-20(23)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,13,21H,11-12,14H2,1-2H3/b10-8+
InChIKeyVLYNZTUMQFIOEF-CSKARUKUSA-N
MW386.47 g/mol
LogP2.20
Rot. Bonds5

About 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide

5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 26532538) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID26532538
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C20H22N2O4S/c1-21-27(24,25)19-13-15(7-9-18(19)26-2)8-10-20(23)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,13,21H,11-12,14H2,1-2H3/b10-8+
InChIKeyVLYNZTUMQFIOEF-CSKARUKUSA-N
XLogP2.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.20
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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55965025
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (CID 26532538) is 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC.
What is the InChIKey of 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is VLYNZTUMQFIOEF-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21-27(24,25)19-13-15(7-9-18(19)26-2)8-10-20(23)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,13,21H,11-12,14H2,1-2H3/b10-8+.
What are the key properties of 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 26532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).