2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C20H27ClIN3O2S — CID 111882450

IUPAC2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1ccccc1Cl.I
InChIInChI=1S/C20H26ClN3O2S.HI/c1-2-22-20(24-15-13-17-9-6-7-12-19(17)21)23-14-8-16-27(25,26)18-10-4-3-5-11-18;/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24);1H
InChIKeyLFAOEAVKGFDNKX-UHFFFAOYSA-N
MW535.88 g/mol
LogP3.92
Rot. Bonds9

About 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111882450) has the molecular formula C20H27ClIN3O2S and a molecular weight of 535.88 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111882450
Molecular FormulaC20H27ClIN3O2S
Molecular Weight535.88 g/mol
Exact Mass535.06
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1ccccc1Cl.I
InChIInChI=1S/C20H26ClN3O2S.HI/c1-2-22-20(24-15-13-17-9-6-7-12-19(17)21)23-14-8-16-27(25,26)18-10-4-3-5-11-18;/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24);1H
InChIKeyLFAOEAVKGFDNKX-UHFFFAOYSA-N
XLogP3.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349410
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882411
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187414
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111882450) is 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1ccccc1Cl.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is LFAOEAVKGFDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S.HI/c1-2-22-20(24-15-13-17-9-6-7-12-19(17)21)23-14-8-16-27(25,26)18-10-4-3-5-11-18;/h3-7,9-12H,2,8,13-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 535.88 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111882450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).