3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide

C20H28N4O2S2 — CID 111724439

IUPAC3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H28N4O2S2/c1-21-20(22-14-18-9-10-19(27-18)28(25,26)23(2)3)24-12-11-17(15-24)13-16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3,(H,21,22)
InChIKeyOSGLHYCFZPOURI-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.64
Rot. Bonds6

About 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide

3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111724439) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111724439
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H28N4O2S2/c1-21-20(22-14-18-9-10-19(27-18)28(25,26)23(2)3)24-12-11-17(15-24)13-16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3,(H,21,22)
InChIKeyOSGLHYCFZPOURI-UHFFFAOYSA-N
XLogP2.64
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441757
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479451
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414303
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909431
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130815
3-benzyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725301
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111724439) is 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is OSGLHYCFZPOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-21-20(22-14-18-9-10-19(27-18)28(25,26)23(2)3)24-12-11-17(15-24)13-16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3,(H,21,22).
What are the key properties of 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 420.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).