3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H25IN4O3S2 — CID 111731780

IUPAC3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C18H24N4O3S2.HI/c1-20-18(21-11-16-7-8-17(26-16)27(19,23)24)22-10-9-14(12-22)13-3-5-15(25-2)6-4-13;/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24);1H
InChIKeyWZBMZGWWFPTICI-UHFFFAOYSA-N
MW536.46 g/mol
LogP2.59
Rot. Bonds5

About 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731780) has the molecular formula C18H25IN4O3S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731780
Molecular FormulaC18H25IN4O3S2
Molecular Weight536.46 g/mol
Exact Mass536.04
IUPAC Name3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C18H24N4O3S2.HI/c1-20-18(21-11-16-7-8-17(26-16)27(19,23)24)22-10-9-14(12-22)13-3-5-15(25-2)6-4-13;/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24);1H
InChIKeyWZBMZGWWFPTICI-UHFFFAOYSA-N
XLogP2.59
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 52.59
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-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
4-ethoxy-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111958145
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
3-(4-methoxyphenyl)-N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731772
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111731780) is 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WZBMZGWWFPTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2.HI/c1-20-18(21-11-16-7-8-17(26-16)27(19,23)24)22-10-9-14(12-22)13-3-5-15(25-2)6-4-13;/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24);1H.
What are the key properties of 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).