N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide

C19H19N3O3S — CID 133456920

IUPACN-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
SMILESCC(=O)c1ccc(C#N)c(N2CCc3c(cccc3NS(C)(=O)=O)C2)c1
InChIInChI=1S/C19H19N3O3S/c1-13(23)14-6-7-15(11-20)19(10-14)22-9-8-17-16(12-22)4-3-5-18(17)21-26(2,24)25/h3-7,10,21H,8-9,12H2,1-2H3
InChIKeyVFKBBDXIVRSYLN-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.70
Rot. Bonds4

About N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide

N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide (PubChem CID 133456920) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
PubChem CID133456920
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
SMILESCC(=O)c1ccc(C#N)c(N2CCc3c(cccc3NS(C)(=O)=O)C2)c1
InChIInChI=1S/C19H19N3O3S/c1-13(23)14-6-7-15(11-20)19(10-14)22-9-8-17-16(12-22)4-3-5-18(17)21-26(2,24)25/h3-7,10,21H,8-9,12H2,1-2H3
InChIKeyVFKBBDXIVRSYLN-UHFFFAOYSA-N
XLogP2.70
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133456811
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298184
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
N-[4-[5-(methanesulfonamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413522
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?
The IUPAC name of N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide (CID 133456920) is N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide is CC(=O)c1ccc(C#N)c(N2CCc3c(cccc3NS(C)(=O)=O)C2)c1.
What is the InChIKey of N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?
The InChIKey is VFKBBDXIVRSYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13(23)14-6-7-15(11-20)19(10-14)22-9-8-17-16(12-22)4-3-5-18(17)21-26(2,24)25/h3-7,10,21H,8-9,12H2,1-2H3.
What are the key properties of N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 133456920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).