2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide

C19H25FIN3O2S — CID 111307939

IUPAC2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN3O2S.HI/c1-3-21-19(23(2)15-16-9-11-17(20)12-10-16)22-13-14-26(24,25)18-7-5-4-6-8-18;/h4-12H,3,13-15H2,1-2H3,(H,21,22);1H
InChIKeyJUOBGEGPDCRNNX-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.31
Rot. Bonds7

About 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide

2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111307939) has the molecular formula C19H25FIN3O2S and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111307939
Molecular FormulaC19H25FIN3O2S
Molecular Weight505.40 g/mol
Exact Mass505.07
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C19H24FN3O2S.HI/c1-3-21-19(23(2)15-16-9-11-17(20)12-10-16)22-13-14-26(24,25)18-7-5-4-6-8-18;/h4-12H,3,13-15H2,1-2H3,(H,21,22);1H
InChIKeyJUOBGEGPDCRNNX-UHFFFAOYSA-N
XLogP3.31
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306778
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111307939) is 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is JUOBGEGPDCRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S.HI/c1-3-21-19(23(2)15-16-9-11-17(20)12-10-16)22-13-14-26(24,25)18-7-5-4-6-8-18;/h4-12H,3,13-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111307939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).