N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide

C19H22N2O3S — CID 16943745

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-15(22)21-11-9-17-7-8-19(13-18(17)14-21)20-25(23,24)12-10-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14H2,1H3
InChIKeyUSHRBQYJMLYACJ-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.58
Rot. Bonds5

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide (PubChem CID 16943745) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide
PubChem CID16943745
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-15(22)21-11-9-17-7-8-19(13-18(17)14-21)20-25(23,24)12-10-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14H2,1H3
InChIKeyUSHRBQYJMLYACJ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide (CID 16943745) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide is CC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide?
The InChIKey is USHRBQYJMLYACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15(22)21-11-9-17-7-8-19(13-18(17)14-21)20-25(23,24)12-10-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14H2,1H3.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 16943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).