N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide

C25H28N2O2S — CID 16890244

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-20-6-8-22(9-7-20)19-30(28,29)26-16-14-21-10-12-25(13-11-21)27-17-15-23-4-2-3-5-24(23)18-27/h2-13,26H,14-19H2,1H3
InChIKeyHACWOQLBXVIGFM-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.22
Rot. Bonds7

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide (PubChem CID 16890244) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
PubChem CID16890244
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-20-6-8-22(9-7-20)19-30(28,29)26-16-14-21-10-12-25(13-11-21)27-17-15-23-4-2-3-5-24(23)18-27/h2-13,26H,14-19H2,1H3
InChIKeyHACWOQLBXVIGFM-UHFFFAOYSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 16890247
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
CID 16890212
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[2-(4-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787220
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-methylphenyl)oxamide
CID 16891728
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
1-(4-methylphenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]methanesulfonamide
CID 16891200
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide (CID 16890244) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide is Cc1ccc(CS(=O)(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is HACWOQLBXVIGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-20-6-8-22(9-7-20)19-30(28,29)26-16-14-21-10-12-25(13-11-21)27-17-15-23-4-2-3-5-24(23)18-27/h2-13,26H,14-19H2,1H3.
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 16890244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).