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

C17H28N4O2S — CID 110934317

IUPACN'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCCC1
InChIInChI=1S/C17H28N4O2S/c1-14(2)20-24(22,23)13-16-9-5-4-8-15(16)12-19-17(18-3)21-10-6-7-11-21/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3,(H,18,19)
InChIKeyIEVPSVVPTDNEMI-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.69
Rot. Bonds6

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

N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 110934317) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID110934317
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCCC1
InChIInChI=1S/C17H28N4O2S/c1-14(2)20-24(22,23)13-16-9-5-4-8-15(16)12-19-17(18-3)21-10-6-7-11-21/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3,(H,18,19)
InChIKeyIEVPSVVPTDNEMI-UHFFFAOYSA-N
XLogP1.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.69
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'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934316
N',3-dimethyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145517
N'-methyl-3-(2-methylpropyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734097
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383857
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111159888
1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112807006

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 110934317) is N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)N1CCCC1.
What is the InChIKey of N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is IEVPSVVPTDNEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14(2)20-24(22,23)13-16-9-5-4-8-15(16)12-19-17(18-3)21-10-6-7-11-21/h4-5,8-9,14,20H,6-7,10-13H2,1-3H3,(H,18,19).
What are the key properties of N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 352.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110934317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).