N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide

C17H26N2O3S — CID 167884999

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cccc2c1CCN(S(=O)(=O)CC)C2
InChIInChI=1S/C17H26N2O3S/c1-4-13(3)11-17(20)18-16-8-6-7-14-12-19(10-9-15(14)16)23(21,22)5-2/h6-8,13H,4-5,9-12H2,1-3H3,(H,18,20)
InChIKeyDUFBLLZUWDEDHJ-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.77
Rot. Bonds6

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide (PubChem CID 167884999) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
PubChem CID167884999
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cccc2c1CCN(S(=O)(=O)CC)C2
InChIInChI=1S/C17H26N2O3S/c1-4-13(3)11-17(20)18-16-8-6-7-14-12-19(10-9-15(14)16)23(21,22)5-2/h6-8,13H,4-5,9-12H2,1-3H3,(H,18,20)
InChIKeyDUFBLLZUWDEDHJ-UHFFFAOYSA-N
XLogP2.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
CID 167767367
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[1,5-a]pyridine-6-carboxamide
CID 126806060
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide
CID 126797769
1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol
CID 126827061
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
CID 55154595
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 100669345
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide (CID 167884999) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide is CCC(C)CC(=O)Nc1cccc2c1CCN(S(=O)(=O)CC)C2.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide?
The InChIKey is DUFBLLZUWDEDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-13(3)11-17(20)18-16-8-6-7-14-12-19(10-9-15(14)16)23(21,22)5-2/h6-8,13H,4-5,9-12H2,1-3H3,(H,18,20).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide has a molecular weight of 338.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide is sourced from PubChem (CID 167884999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).