N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H27IN4O3S2 — CID 111527104

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C19H26N4O3S2.HI/c1-21-19(22-11-17-7-8-18(27-17)28(20,24)25)23-10-9-16(12-23)14-26-13-15-5-3-2-4-6-15;/h2-8,16H,9-14H2,1H3,(H,21,22)(H2,20,24,25);1H
InChIKeyRQMMLOCLNWENQV-UHFFFAOYSA-N
MW550.49 g/mol
LogP2.63
Rot. Bonds7

About N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527104) has the molecular formula C19H27IN4O3S2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527104
Molecular FormulaC19H27IN4O3S2
Molecular Weight550.49 g/mol
Exact Mass550.06
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C19H26N4O3S2.HI/c1-21-19(22-11-17-7-8-18(27-17)28(20,24)25)23-10-9-16(12-23)14-26-13-15-5-3-2-4-6-15;/h2-8,16H,9-14H2,1H3,(H,21,22)(H2,20,24,25);1H
InChIKeyRQMMLOCLNWENQV-UHFFFAOYSA-N
XLogP2.63
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525631
3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731780
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111527104) is N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RQMMLOCLNWENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2.HI/c1-21-19(22-11-17-7-8-18(27-17)28(20,24)25)23-10-9-16(12-23)14-26-13-15-5-3-2-4-6-15;/h2-8,16H,9-14H2,1H3,(H,21,22)(H2,20,24,25);1H.
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).