N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide

C18H30N4O2S — CID 111739826

IUPACN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCC(C)(C)C1
InChIInChI=1S/C18H30N4O2S/c1-6-19-17(22-12-11-18(2,3)14-22)20-13-15-9-7-8-10-16(15)25(23,24)21(4)5/h7-10H,6,11-14H2,1-5H3,(H,19,20)
InChIKeyMPFCBCFVOMUOBI-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.13
Rot. Bonds5

About N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide

N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 111739826) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
PubChem CID111739826
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCC(C)(C)C1
InChIInChI=1S/C18H30N4O2S/c1-6-19-17(22-12-11-18(2,3)14-22)20-13-15-9-7-8-10-16(15)25(23,24)21(4)5/h7-10H,6,11-14H2,1-5H3,(H,19,20)
InChIKeyMPFCBCFVOMUOBI-UHFFFAOYSA-N
XLogP2.13
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963881
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956660
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143883
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738874
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148234
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide (CID 111739826) is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCC(C)(C)C1.
What is the InChIKey of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
The InChIKey is MPFCBCFVOMUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-6-19-17(22-12-11-18(2,3)14-22)20-13-15-9-7-8-10-16(15)25(23,24)21(4)5/h7-10H,6,11-14H2,1-5H3,(H,19,20).
What are the key properties of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide?
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 366.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).