N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C20H27IN4O2S — CID 111722898

IUPACN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-20(24-13-12-18(15-24)17-6-4-3-5-7-17)23-14-16-8-10-19(11-9-16)27(25,26)22-2;/h3-11,18,22H,12-15H2,1-2H3,(H,21,23);1H
InChIKeyXEVIORLLAUTOBO-UHFFFAOYSA-N
MW514.43 g/mol
LogP2.78
Rot. Bonds5

About N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111722898) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111722898
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC NameN'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-20(24-13-12-18(15-24)17-6-4-3-5-7-17)23-14-16-8-10-19(11-9-16)27(25,26)22-2;/h3-11,18,22H,12-15H2,1-2H3,(H,21,23);1H
InChIKeyXEVIORLLAUTOBO-UHFFFAOYSA-N
XLogP2.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 52.78
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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
4-ethoxy-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111959821
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745881
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724138
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N'-methyl-3-phenyl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722886

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111722898) is N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XEVIORLLAUTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-21-20(24-13-12-18(15-24)17-6-4-3-5-7-17)23-14-16-8-10-19(11-9-16)27(25,26)22-2;/h3-11,18,22H,12-15H2,1-2H3,(H,21,23);1H.
What are the key properties of N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111722898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).