3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

C21H28N4O2S — CID 111724697

IUPAC3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-15-19-10-6-7-11-20(19)24-28(2,26)27)25-13-12-18(16-25)14-17-8-4-3-5-9-17/h3-11,18,24H,12-16H2,1-2H3,(H,22,23)
InChIKeyXKDOKGLSESEUMD-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.70
Rot. Bonds6

About 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111724697) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111724697
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-15-19-10-6-7-11-20(19)24-28(2,26)27)25-13-12-18(16-25)14-17-8-4-3-5-9-17/h3-11,18,24H,12-16H2,1-2H3,(H,22,23)
InChIKeyXKDOKGLSESEUMD-UHFFFAOYSA-N
XLogP2.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748856
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946751
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111724697) is 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is XKDOKGLSESEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-21(23-15-19-10-6-7-11-20(19)24-28(2,26)27)25-13-12-18(16-25)14-17-8-4-3-5-9-17/h3-11,18,24H,12-16H2,1-2H3,(H,22,23).
What are the key properties of 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).