2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C21H28N4O2S — CID 111910657

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-2-22-21(23-14-16-28(26,27)20-11-7-4-8-12-20)24-18-13-15-25(17-18)19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H2,22,23,24)
InChIKeyYLCMPNOOEFIYRY-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.29
Rot. Bonds7

About 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910657) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910657
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-2-22-21(23-14-16-28(26,27)20-11-7-4-8-12-20)24-18-13-15-25(17-18)19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H2,22,23,24)
InChIKeyYLCMPNOOEFIYRY-UHFFFAOYSA-N
XLogP2.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 109463456
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910640
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910657) is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is YLCMPNOOEFIYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-2-22-21(23-14-16-28(26,27)20-11-7-4-8-12-20)24-18-13-15-25(17-18)19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 400.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).