N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide

C20H24N2O3S — CID 1090894

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h2-10H,11-16H2,1H3
InChIKeyYTBFAWACKSYTME-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.08
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide (PubChem CID 1090894) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
PubChem CID1090894
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h2-10H,11-16H2,1H3
InChIKeyYTBFAWACKSYTME-UHFFFAOYSA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide (CID 1090894) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide is CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The InChIKey is YTBFAWACKSYTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-26(24,25)22(14-11-17-7-3-2-4-8-17)16-20(23)21-13-12-18-9-5-6-10-19(18)15-21/h2-10H,11-16H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 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)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide is sourced from PubChem (CID 1090894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).