N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide

C21H26N2O3S — CID 16943935

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1
InChIInChI=1S/C21H26N2O3S/c1-16(2)21(24)23-12-10-18-8-9-20(14-19(18)15-23)22-27(25,26)13-11-17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3
InChIKeyRTULJBBKFBMKOI-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.21
Rot. Bonds6

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

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide (PubChem CID 16943935) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide
PubChem CID16943935
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1
InChIInChI=1S/C21H26N2O3S/c1-16(2)21(24)23-12-10-18-8-9-20(14-19(18)15-23)22-27(25,26)13-11-17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3
InChIKeyRTULJBBKFBMKOI-UHFFFAOYSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide (CID 16943935) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide?
The InChIKey is RTULJBBKFBMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(2)21(24)23-12-10-18-8-9-20(14-19(18)15-23)22-27(25,26)13-11-17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3.
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 16943935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).