N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide

C19H22N2O2S — CID 37495319

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
SMILESC[S@@](=O)c1ccc(C(=O)NCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-8-6-16(7-9-18)19(22)20-11-13-21-12-10-15-4-2-3-5-17(15)14-21/h2-9H,10-14H2,1H3,(H,20,22)/t24-/m1/s1
InChIKeyOURUMYNZBUOWHH-XMMPIXPASA-N
MW342.46 g/mol
LogP2.21
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide (PubChem CID 37495319) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
PubChem CID37495319
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
SMILESC[S@@](=O)c1ccc(C(=O)NCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-8-6-16(7-9-18)19(22)20-11-13-21-12-10-15-4-2-3-5-17(15)14-21/h2-9H,10-14H2,1H3,(H,20,22)/t24-/m1/s1
InChIKeyOURUMYNZBUOWHH-XMMPIXPASA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 78851426
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-piperidin-3-ylbenzamide
CID 72846881
N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 652836
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide (CID 37495319) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide is C[S@@](=O)c1ccc(C(=O)NCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide?
The InChIKey is OURUMYNZBUOWHH-XMMPIXPASA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-24(23)18-8-6-16(7-9-18)19(22)20-11-13-21-12-10-15-4-2-3-5-17(15)14-21/h2-9H,10-14H2,1H3,(H,20,22)/t24-/m1/s1.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide has a molecular weight of 342.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide is sourced from PubChem (CID 37495319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).