N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H26N4O2S — CID 110946494

IUPACN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O2S/c1-16-7-9-19(10-8-16)27(25,26)23-13-12-22-20(21-2)24-14-11-17-5-3-4-6-18(17)15-24/h3-10,23H,11-15H2,1-2H3,(H,21,22)
InChIKeyNSKWVOUYFKJYAM-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.91
Rot. Bonds5

About N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946494) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946494
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O2S/c1-16-7-9-19(10-8-16)27(25,26)23-13-12-22-20(21-2)24-14-11-17-5-3-4-6-18(17)15-24/h3-10,23H,11-15H2,1-2H3,(H,21,22)
InChIKeyNSKWVOUYFKJYAM-UHFFFAOYSA-N
XLogP1.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2,3-dihydroindole-1-carboximidamide
CID 110983518
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[3-(methanesulfonamido)propyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946804
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205457
N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263909
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480215
N-[2-(benzenesulfonamido)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211789
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946494) is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NSKWVOUYFKJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-16-7-9-19(10-8-16)27(25,26)23-13-12-22-20(21-2)24-14-11-17-5-3-4-6-18(17)15-24/h3-10,23H,11-15H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 386.52 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).