N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

C21H36N4O2S — CID 111744015

IUPACN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCC(C(CC)CC)C1
InChIInChI=1S/C21H36N4O2S/c1-5-19(6-2)20-12-13-25(15-20)21(23-7-3)24-14-17-8-10-18(11-9-17)16-28(26,27)22-4/h8-11,19-20,22H,5-7,12-16H2,1-4H3,(H,23,24)
InChIKeySENHCNYMRVRHEU-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.96
Rot. Bonds9

About N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111744015) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111744015
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC NameN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCC(C(CC)CC)C1
InChIInChI=1S/C21H36N4O2S/c1-5-19(6-2)20-12-13-25(15-20)21(23-7-3)24-14-17-8-10-18(11-9-17)16-28(26,27)22-4/h8-11,19-20,22H,5-7,12-16H2,1-4H3,(H,23,24)
InChIKeySENHCNYMRVRHEU-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154170
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070
N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723786
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785
N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743887
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111744015) is N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is SENHCNYMRVRHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-5-19(6-2)20-12-13-25(15-20)21(23-7-3)24-14-17-8-10-18(11-9-17)16-28(26,27)22-4/h8-11,19-20,22H,5-7,12-16H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 408.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111744015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).