1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C21H29FIN3O2S — CID 111624865

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H28FN3O2S.HI/c1-4-23-20(24-13-14-28(26,27)19-11-6-5-7-12-19)25-16-21(2,3)17-9-8-10-18(22)15-17;/h5-12,15H,4,13-14,16H2,1-3H3,(H2,23,24,25);1H
InChIKeyKCJNNVQVJHTJGW-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.75
Rot. Bonds8

About 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111624865) has the molecular formula C21H29FIN3O2S and a molecular weight of 533.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111624865
Molecular FormulaC21H29FIN3O2S
Molecular Weight533.45 g/mol
Exact Mass533.10
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H28FN3O2S.HI/c1-4-23-20(24-13-14-28(26,27)19-11-6-5-7-12-19)25-16-21(2,3)17-9-8-10-18(22)15-17;/h5-12,15H,4,13-14,16H2,1-3H3,(H2,23,24,25);1H
InChIKeyKCJNNVQVJHTJGW-UHFFFAOYSA-N
XLogP3.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.75
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'}

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Related Compounds

1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638250
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-[2-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672941
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111624865) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is KCJNNVQVJHTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S.HI/c1-4-23-20(24-13-14-28(26,27)19-11-6-5-7-12-19)25-16-21(2,3)17-9-8-10-18(22)15-17;/h5-12,15H,4,13-14,16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 533.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111624865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).