N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C22H31IN4O2S — CID 111723786

IUPACN-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-3-24-22(26-13-12-21(16-26)20-10-5-4-6-11-20)25-15-18-8-7-9-19(14-18)17-29(27,28)23-2;/h4-11,14,21,23H,3,12-13,15-17H2,1-2H3,(H,24,25);1H
InChIKeyIFDZGWREXKGUEI-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.31
Rot. Bonds7

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

N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723786) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723786
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC NameN-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-3-24-22(26-13-12-21(16-26)20-10-5-4-6-11-20)25-15-18-8-7-9-19(14-18)17-29(27,28)23-2;/h4-11,14,21,23H,3,12-13,15-17H2,1-2H3,(H,24,25);1H
InChIKeyIFDZGWREXKGUEI-UHFFFAOYSA-N
XLogP3.31
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.31
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-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723309
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813
N-ethyl-3-phenyl-N'-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722820

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723786) is N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IFDZGWREXKGUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-3-24-22(26-13-12-21(16-26)20-10-5-4-6-11-20)25-15-18-8-7-9-19(14-18)17-29(27,28)23-2;/h4-11,14,21,23H,3,12-13,15-17H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).