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

C19H21FN2O3S — CID 3163719

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3S/c1-26(24,25)22(12-15-6-8-18(20)9-7-15)14-19(23)21-11-10-16-4-2-3-5-17(16)13-21/h2-9H,10-14H2,1H3
InChIKeyIWTXYUVETWUMQB-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.17
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (PubChem CID 3163719) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
PubChem CID3163719
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3S/c1-26(24,25)22(12-15-6-8-18(20)9-7-15)14-19(23)21-11-10-16-4-2-3-5-17(16)13-21/h2-9H,10-14H2,1H3
InChIKeyIWTXYUVETWUMQB-UHFFFAOYSA-N
XLogP2.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.17
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-[(4-fluorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (CID 3163719) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The InChIKey is IWTXYUVETWUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-26(24,25)22(12-15-6-8-18(20)9-7-15)14-19(23)21-11-10-16-4-2-3-5-17(16)13-21/h2-9H,10-14H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide has a molecular weight of 376.45 g/mol, XLogP of 2.17, 5 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-[(4-fluorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 3163719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).