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

C23H33IN4O3S — CID 111527054

IUPACN-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-3-25-23(26-15-19-9-11-22(12-10-19)31(28,29)24-2)27-14-13-21(16-27)18-30-17-20-7-5-4-6-8-20;/h4-12,21,24H,3,13-18H2,1-2H3,(H,25,26);1H
InChIKeyFWSUNMJDZBKMHO-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.22
Rot. Bonds9

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

N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527054) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527054
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC NameN-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-3-25-23(26-15-19-9-11-22(12-10-19)31(28,29)24-2)27-14-13-21(16-27)18-30-17-20-7-5-4-6-8-20;/h4-12,21,24H,3,13-18H2,1-2H3,(H,25,26);1H
InChIKeyFWSUNMJDZBKMHO-UHFFFAOYSA-N
XLogP3.22
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526123
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527334
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527054) is N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FWSUNMJDZBKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-3-25-23(26-15-19-9-11-22(12-10-19)31(28,29)24-2)27-14-13-21(16-27)18-30-17-20-7-5-4-6-8-20;/h4-12,21,24H,3,13-18H2,1-2H3,(H,25,26);1H.
What are the key properties of N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).