N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide

C19H31N3O2S — CID 111758742

IUPACN'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C19H31N3O2S/c1-5-20-18(22-13-6-7-14-22)21-12-15-25(23,24)17-10-8-16(9-11-17)19(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,20,21)
InChIKeyDTBWPUWMBMMWHJ-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.82
Rot. Bonds5

About N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide

N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111758742) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111758742
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC NameN'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C19H31N3O2S/c1-5-20-18(22-13-6-7-14-22)21-12-15-25(23,24)17-10-8-16(9-11-17)19(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,20,21)
InChIKeyDTBWPUWMBMMWHJ-UHFFFAOYSA-N
XLogP2.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.82
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

N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
CID 111108985
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
N'-[2-(benzylsulfamoyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955715
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956201

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide (CID 111758742) is N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1.
What is the InChIKey of N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is DTBWPUWMBMMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-5-20-18(22-13-6-7-14-22)21-12-15-25(23,24)17-10-8-16(9-11-17)19(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,20,21).
What are the key properties of N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide?
N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 365.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111758742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).