4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

C19H21N3O2S — CID 134006879

IUPAC4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O2S/c1-15(22-11-10-17-4-2-3-5-18(17)14-22)13-21-25(23,24)19-8-6-16(12-20)7-9-19/h2-9,15,21H,10-11,13-14H2,1H3
InChIKeyOLFUJKQEXWYWGT-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.28
Rot. Bonds5

About 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 134006879) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID134006879
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O2S/c1-15(22-11-10-17-4-2-3-5-18(17)14-22)13-21-25(23,24)19-8-6-16(12-20)7-9-19/h2-9,15,21H,10-11,13-14H2,1H3
InChIKeyOLFUJKQEXWYWGT-UHFFFAOYSA-N
XLogP2.28
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylsulfamoyl]benzamide
CID 134006882
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
CID 134006875
4-cyano-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]benzenesulfonamide
CID 34115245
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 35608543
3-cyano-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060484
4-cyano-N-[2-(2,3-dihydroindol-1-yl)ethyl]benzenesulfonamide
CID 138596213
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 112819151
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[2-(4-cyanophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275453

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 134006879) is 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is OLFUJKQEXWYWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-15(22-11-10-17-4-2-3-5-18(17)14-22)13-21-25(23,24)19-8-6-16(12-20)7-9-19/h2-9,15,21H,10-11,13-14H2,1H3.
What are the key properties of 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 134006879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).