2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide

C20H28IN3O2S — CID 110950747

IUPAC2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-21-20(23(2)17-18-11-6-4-7-12-18)22-15-10-16-26(24,25)19-13-8-5-9-14-19;/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,21,22);1H
InChIKeyXMQGIZNLHSXTND-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.57
Rot. Bonds8

About 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 110950747) has the molecular formula C20H28IN3O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID110950747
Molecular FormulaC20H28IN3O2S
Molecular Weight501.43 g/mol
Exact Mass501.09
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H27N3O2S.HI/c1-3-21-20(23(2)17-18-11-6-4-7-12-18)22-15-10-16-26(24,25)19-13-8-5-9-14-19;/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,21,22);1H
InChIKeyXMQGIZNLHSXTND-UHFFFAOYSA-N
XLogP3.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
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'}

Analyze 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;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-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306778
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide (CID 110950747) is 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is XMQGIZNLHSXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.HI/c1-3-21-20(23(2)17-18-11-6-4-7-12-18)22-15-10-16-26(24,25)19-13-8-5-9-14-19;/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110950747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).