N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide

C21H36N4O2S — CID 111734097

IUPACN'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H36N4O2S/c1-16(2)12-18-10-11-25(14-18)21(22-5)23-13-19-8-6-7-9-20(19)15-28(26,27)24-17(3)4/h6-9,16-18,24H,10-15H2,1-5H3,(H,22,23)
InChIKeyJSXCJRZYTVCZPU-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.96
Rot. Bonds8

About N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111734097) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111734097
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC NameN'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H36N4O2S/c1-16(2)12-18-10-11-25(14-18)21(22-5)23-13-19-8-6-7-9-20(19)15-28(26,27)24-17(3)4/h6-9,16-18,24H,10-15H2,1-5H3,(H,22,23)
InChIKeyJSXCJRZYTVCZPU-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.96
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'}

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Related Compounds

N',3-dimethyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145517
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934316
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110934317
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734309
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734168
1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111734618
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
CID 111734785

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111734097) is N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCC(CC(C)C)C1.
What is the InChIKey of N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is JSXCJRZYTVCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-16(2)12-18-10-11-25(14-18)21(22-5)23-13-19-8-6-7-9-20(19)15-28(26,27)24-17(3)4/h6-9,16-18,24H,10-15H2,1-5H3,(H,22,23).
What are the key properties of N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 408.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111734097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).