1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine

C20H24ClFN4O2S — CID 109462606

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H24ClFN4O2S/c1-23-20(24-10-12-29(27,28)19-8-3-2-7-18(19)22)25-16-9-11-26(14-16)17-6-4-5-15(21)13-17/h2-8,13,16H,9-12,14H2,1H3,(H2,23,24,25)
InChIKeyLGJHYUIUANDPKZ-UHFFFAOYSA-N
MW438.96 g/mol
LogP2.70
Rot. Bonds6

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine (PubChem CID 109462606) has the molecular formula C20H24ClFN4O2S and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
PubChem CID109462606
Molecular FormulaC20H24ClFN4O2S
Molecular Weight438.96 g/mol
Exact Mass438.13
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H24ClFN4O2S/c1-23-20(24-10-12-29(27,28)19-8-3-2-7-18(19)22)25-16-9-11-26(14-16)17-6-4-5-15(21)13-17/h2-8,13,16H,9-12,14H2,1H3,(H2,23,24,25)
InChIKeyLGJHYUIUANDPKZ-UHFFFAOYSA-N
XLogP2.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109462816
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 109464033
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109463312
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109463283
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine (CID 109462606) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)c1ccccc1F)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine?
The InChIKey is LGJHYUIUANDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2S/c1-23-20(24-10-12-29(27,28)19-8-3-2-7-18(19)22)25-16-9-11-26(14-16)17-6-4-5-15(21)13-17/h2-8,13,16H,9-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine has a molecular weight of 438.96 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine is sourced from PubChem (CID 109462606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).