N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide

C22H29N3O2S — CID 111724557

IUPACN'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H29N3O2S/c1-2-23-22(24-14-16-28(26,27)21-11-7-4-8-12-21)25-15-13-20(18-25)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,23,24)
InChIKeyUVNOYTHFDPYTFW-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.99
Rot. Bonds7

About N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide

N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111724557) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111724557
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H29N3O2S/c1-2-23-22(24-14-16-28(26,27)21-11-7-4-8-12-21)25-15-13-20(18-25)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,23,24)
InChIKeyUVNOYTHFDPYTFW-UHFFFAOYSA-N
XLogP2.99
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.99
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'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide (CID 111724557) is N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is UVNOYTHFDPYTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-2-23-22(24-14-16-28(26,27)21-11-7-4-8-12-21)25-15-13-20(18-25)17-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,23,24).
What are the key properties of N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 399.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).