2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C23H32FIN4O2S — CID 111361368

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1F.I
InChIInChI=1S/C23H31FN4O2S.HI/c1-2-25-23(26-15-12-20-8-6-7-11-22(20)24)27-18-19-13-16-28(17-14-19)31(29,30)21-9-4-3-5-10-21;/h3-11,19H,2,12-18H2,1H3,(H2,25,26,27);1H
InChIKeyDZVVKLWFDWVQRM-UHFFFAOYSA-N
MW574.50 g/mol
LogP3.64
Rot. Bonds8

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

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111361368) has the molecular formula C23H32FIN4O2S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111361368
Molecular FormulaC23H32FIN4O2S
Molecular Weight574.50 g/mol
Exact Mass574.13
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1F.I
InChIInChI=1S/C23H31FN4O2S.HI/c1-2-25-23(26-15-12-20-8-6-7-11-22(20)24)27-18-19-13-16-28(17-14-19)31(29,30)21-9-4-3-5-10-21;/h3-11,19H,2,12-18H2,1H3,(H2,25,26,27);1H
InChIKeyDZVVKLWFDWVQRM-UHFFFAOYSA-N
XLogP3.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.64
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

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111362154
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194482
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111361250
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111789293
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111854215
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111361368) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1F.I.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DZVVKLWFDWVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2S.HI/c1-2-25-23(26-15-12-20-8-6-7-11-22(20)24)27-18-19-13-16-28(17-14-19)31(29,30)21-9-4-3-5-10-21;/h3-11,19H,2,12-18H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 574.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111361368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).