2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide

C13H21BrIN3O2S — CID 111117604

IUPAC2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC.I
InChIInChI=1S/C13H20BrN3O2S.HI/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyIKLJMEBFBVHMFX-UHFFFAOYSA-N
MW490.21 g/mol
LogP2.42
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide

2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 111117604) has the molecular formula C13H21BrIN3O2S and a molecular weight of 490.21 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
PubChem CID111117604
Molecular FormulaC13H21BrIN3O2S
Molecular Weight490.21 g/mol
Exact Mass488.96
IUPAC Name2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC.I
InChIInChI=1S/C13H20BrN3O2S.HI/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyIKLJMEBFBVHMFX-UHFFFAOYSA-N
XLogP2.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
CID 111117605
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide (CID 111117604) is 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC.I.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is IKLJMEBFBVHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S.HI/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide?
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 490.21 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 111117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).