3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide

C19H22N2O3S — CID 110342760

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H22N2O3S/c1-15-5-4-8-18(13-15)20-19(22)10-12-25(23,24)21-11-9-16-6-2-3-7-17(16)14-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)
InChIKeyPNEFNIIXISBAOB-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.71
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide (PubChem CID 110342760) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
PubChem CID110342760
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H22N2O3S/c1-15-5-4-8-18(13-15)20-19(22)10-12-25(23,24)21-11-9-16-6-2-3-7-17(16)14-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)
InChIKeyPNEFNIIXISBAOB-UHFFFAOYSA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3,5-dimethylphenyl)propanamide
CID 110342768
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
CID 110342779
N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342798
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
N-(3-methylphenyl)-5-piperidin-1-ylsulfonylpentanamide
CID 110299831
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342802
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
CID 6503829
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-methylphenyl)propanamide
CID 15997795
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,4-dimethylphenyl)propanamide
CID 110343084
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
CID 46248595

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide (CID 110342760) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCS(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide?
The InChIKey is PNEFNIIXISBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-5-4-8-18(13-15)20-19(22)10-12-25(23,24)21-11-9-16-6-2-3-7-17(16)14-21/h2-8,13H,9-12,14H2,1H3,(H,20,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide has a molecular weight of 358.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 110342760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).