7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C19H20ClNO3S — CID 163427950

IUPAC7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(/C=C/CCOc1ccccc1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C19H20ClNO3S/c20-18-9-8-16-10-11-21(15-17(16)14-18)25(22,23)13-5-4-12-24-19-6-2-1-3-7-19/h1-3,5-9,13-14H,4,10-12,15H2/b13-5+
InChIKeyAODCHLAKFGQFMC-WLRTZDKTSA-N
MW377.89 g/mol
LogP4.01
Rot. Bonds6

About 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline

7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 163427950) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID163427950
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(/C=C/CCOc1ccccc1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C19H20ClNO3S/c20-18-9-8-16-10-11-21(15-17(16)14-18)25(22,23)13-5-4-12-24-19-6-2-1-3-7-19/h1-3,5-9,13-14H,4,10-12,15H2/b13-5+
InChIKeyAODCHLAKFGQFMC-WLRTZDKTSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
CID 16930814
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
6-chloro-3-(2-phenoxyethyl)-1,4-dihydroquinazolin-2-one
CID 175720040
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
CID 9257795
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 163427950) is 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(/C=C/CCOc1ccccc1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AODCHLAKFGQFMC-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-18-9-8-16-10-11-21(15-17(16)14-18)25(22,23)13-5-4-12-24-19-6-2-1-3-7-19/h1-3,5-9,13-14H,4,10-12,15H2/b13-5+.
What are the key properties of 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.89 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-4-phenoxybut-1-enyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).