2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine

C21H27ClN4O2S — CID 109463456

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN4O2S/c1-2-23-21(24-12-14-29(27,28)20-9-4-3-5-10-20)25-18-11-13-26(16-18)19-8-6-7-17(22)15-19/h3-10,15,18H,2,11-14,16H2,1H3,(H2,23,24,25)
InChIKeyNXEPGIPRESQYIE-UHFFFAOYSA-N
MW434.99 g/mol
LogP2.95
Rot. Bonds7

About 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine

2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine (PubChem CID 109463456) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
PubChem CID109463456
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H27ClN4O2S/c1-2-23-21(24-12-14-29(27,28)20-9-4-3-5-10-20)25-18-11-13-26(16-18)19-8-6-7-17(22)15-19/h3-10,15,18H,2,11-14,16H2,1H3,(H2,23,24,25)
InChIKeyNXEPGIPRESQYIE-UHFFFAOYSA-N
XLogP2.95
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 52.95
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-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910657
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 109462724
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109463809
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 109463949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine (CID 109463456) is 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The InChIKey is NXEPGIPRESQYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-2-23-21(24-12-14-29(27,28)20-9-4-3-5-10-20)25-18-11-13-26(16-18)19-8-6-7-17(22)15-19/h3-10,15,18H,2,11-14,16H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine has a molecular weight of 434.99 g/mol, XLogP of 2.95, 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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 109463456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).