1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C21H29FIN3O3S — CID 111578460

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-17(18-9-4-3-5-10-18)28-15-8-13-24-21(23-2)25-14-16-29(26,27)20-12-7-6-11-19(20)22;/h3-7,9-12,17H,8,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXEDAPMZJZDXPEC-UHFFFAOYSA-N
MW549.45 g/mol
LogP3.55
Rot. Bonds10

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111578460) has the molecular formula C21H29FIN3O3S and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111578460
Molecular FormulaC21H29FIN3O3S
Molecular Weight549.45 g/mol
Exact Mass549.10
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-17(18-9-4-3-5-10-18)28-15-8-13-24-21(23-2)25-14-16-29(26,27)20-12-7-6-11-19(20)22;/h3-7,9-12,17H,8,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXEDAPMZJZDXPEC-UHFFFAOYSA-N
XLogP3.55
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578161
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 111578162
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111578460) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is XEDAPMZJZDXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S.HI/c1-17(18-9-4-3-5-10-18)28-15-8-13-24-21(23-2)25-14-16-29(26,27)20-12-7-6-11-19(20)22;/h3-7,9-12,17H,8,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).