N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide

C20H26N2O2S — CID 3345887

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H26N2O2S/c1-16-8-10-19(11-9-16)25(23,24)21-20(2,3)15-22-13-12-17-6-4-5-7-18(17)14-22/h4-11,21H,12-15H2,1-3H3
InChIKeyJPQWMWLXOSUONZ-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.11
Rot. Bonds5

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3345887) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID3345887
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H26N2O2S/c1-16-8-10-19(11-9-16)25(23,24)21-20(2,3)15-22-13-12-17-6-4-5-7-18(17)14-22/h4-11,21H,12-15H2,1-3H3
InChIKeyJPQWMWLXOSUONZ-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (CID 3345887) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is JPQWMWLXOSUONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-16-8-10-19(11-9-16)25(23,24)21-20(2,3)15-22-13-12-17-6-4-5-7-18(17)14-22/h4-11,21H,12-15H2,1-3H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 358.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3345887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).