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

C20H24N2O3S — CID 16943964

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-15(2)20(23)22-11-10-17-8-9-19(12-18(17)13-22)21-26(24,25)14-16-6-4-3-5-7-16/h3-9,12,15,21H,10-11,13-14H2,1-2H3
InChIKeyRXNFHIVSXLOZRS-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.17
Rot. Bonds5

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

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide (PubChem CID 16943964) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide
PubChem CID16943964
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-15(2)20(23)22-11-10-17-8-9-19(12-18(17)13-22)21-26(24,25)14-16-6-4-3-5-7-16/h3-9,12,15,21H,10-11,13-14H2,1-2H3
InChIKeyRXNFHIVSXLOZRS-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.17
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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide (CID 16943964) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide?
The InChIKey is RXNFHIVSXLOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15(2)20(23)22-11-10-17-8-9-19(12-18(17)13-22)21-26(24,25)14-16-6-4-3-5-7-16/h3-9,12,15,21H,10-11,13-14H2,1-2H3.
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylmethanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 3.17, 5 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 16943964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).