N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C21H26N4O2S — CID 111263909

IUPACN-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2S/c1-22-21(23-14-15-24-28(26,27)20-10-6-3-7-11-20)25-16-12-19(13-17-25)18-8-4-2-5-9-18/h2-12,24H,13-17H2,1H3,(H,22,23)
InChIKeyAGIKAWDQFOQKPU-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 111263909) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID111263909
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2S/c1-22-21(23-14-15-24-28(26,27)20-10-6-3-7-11-20)25-16-12-19(13-17-25)18-8-4-2-5-9-18/h2-12,24H,13-17H2,1H3,(H,22,23)
InChIKeyAGIKAWDQFOQKPU-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.33
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-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N-[2-(benzenesulfonamido)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211789
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263899
N'-methyl-4-phenyl-N-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263135
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946494
N'-methyl-4-phenyl-N-(2-thiophen-2-ylethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263738
N-[7-(dimethylamino)heptyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263288
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111263791
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119131288
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263120
N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111264064

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 111263909) is N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is C/N=C(\NCCNS(=O)(=O)c1ccccc1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is AGIKAWDQFOQKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-22-21(23-14-15-24-28(26,27)20-10-6-3-7-11-20)25-16-12-19(13-17-25)18-8-4-2-5-9-18/h2-12,24H,13-17H2,1H3,(H,22,23).
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 398.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 111263909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).