3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H29IN4O2S — CID 111725630

IUPAC3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H28N4O2S.HI/c1-22-21(24-15-18-9-6-10-20(14-18)28(26,27)23-2)25-12-11-19(16-25)13-17-7-4-3-5-8-17;/h3-10,14,19,23H,11-13,15-16H2,1-2H3,(H,22,24);1H
InChIKeyBHJVVBFVPNQHFL-UHFFFAOYSA-N
MW528.46 g/mol
LogP2.85
Rot. Bonds6

About 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725630) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725630
Molecular FormulaC21H29IN4O2S
Molecular Weight528.46 g/mol
Exact Mass528.11
IUPAC Name3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H28N4O2S.HI/c1-22-21(24-15-18-9-6-10-20(14-18)28(26,27)23-2)25-12-11-19(16-25)13-17-7-4-3-5-8-17;/h3-10,14,19,23H,11-13,15-16H2,1-2H3,(H,22,24);1H
InChIKeyBHJVVBFVPNQHFL-UHFFFAOYSA-N
XLogP2.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
CID 111725346
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111725630) is 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BHJVVBFVPNQHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-22-21(24-15-18-9-6-10-20(14-18)28(26,27)23-2)25-12-11-19(16-25)13-17-7-4-3-5-8-17;/h3-10,14,19,23H,11-13,15-16H2,1-2H3,(H,22,24);1H.
What are the key properties of 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).