N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide

C20H21N3O3S — CID 113146738

IUPACN-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccccc1C#N
InChIInChI=1S/C20H21N3O3S/c1-27(25,26)23(19-9-5-4-7-17(19)14-21)13-11-20(24)22-12-10-16-6-2-3-8-18(16)15-22/h2-9H,10-13,15H2,1H3
InChIKeyQPQUNXQUFWJJTJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.30
Rot. Bonds5

About N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide

N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113146738) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113146738
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccccc1C#N
InChIInChI=1S/C20H21N3O3S/c1-27(25,26)23(19-9-5-4-7-17(19)14-21)13-11-20(24)22-12-10-16-6-2-3-8-18(16)15-22/h2-9H,10-13,15H2,1H3
InChIKeyQPQUNXQUFWJJTJ-UHFFFAOYSA-N
XLogP2.30
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
CID 113157289
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139328
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
N-benzyl-3-(2-cyano-N-methylsulfonylanilino)-N-methylpropanamide
CID 113146726
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide (CID 113146738) is N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is QPQUNXQUFWJJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27(25,26)23(19-9-5-4-7-17(19)14-21)13-11-20(24)22-12-10-16-6-2-3-8-18(16)15-22/h2-9H,10-13,15H2,1H3.
What are the key properties of N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide?
N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113146738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).