N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

C23H30N4O3S — CID 111731273

IUPACN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H30N4O3S/c1-24-23(27-14-13-19(16-27)18-5-9-21(30-2)10-6-18)25-15-17-3-11-22(12-4-17)31(28,29)26-20-7-8-20/h3-6,9-12,19-20,26H,7-8,13-16H2,1-2H3,(H,24,25)
InChIKeyYYURLKOZEFIGDC-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.70
Rot. Bonds7

About N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111731273) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111731273
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H30N4O3S/c1-24-23(27-14-13-19(16-27)18-5-9-21(30-2)10-6-18)25-15-17-3-11-22(12-4-17)31(28,29)26-20-7-8-20/h3-6,9-12,19-20,26H,7-8,13-16H2,1-2H3,(H,24,25)
InChIKeyYYURLKOZEFIGDC-UHFFFAOYSA-N
XLogP2.70
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.70
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'}

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Related Compounds

N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
3-(4-methoxyphenyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111731621
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732241
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111731273) is N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is YYURLKOZEFIGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-24-23(27-14-13-19(16-27)18-5-9-21(30-2)10-6-18)25-15-17-3-11-22(12-4-17)31(28,29)26-20-7-8-20/h3-6,9-12,19-20,26H,7-8,13-16H2,1-2H3,(H,24,25).
What are the key properties of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 442.59 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).