1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C19H31FN4O3S — CID 111578310

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C19H31FN4O3S/c1-15(2)13-24-9-10-27-16(14-24)12-23-19(21-3)22-8-11-28(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23)
InChIKeyGKKOTDPJWVSUHL-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.12
Rot. Bonds8

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111578310) has the molecular formula C19H31FN4O3S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111578310
Molecular FormulaC19H31FN4O3S
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C19H31FN4O3S/c1-15(2)13-24-9-10-27-16(14-24)12-23-19(21-3)22-8-11-28(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23)
InChIKeyGKKOTDPJWVSUHL-UHFFFAOYSA-N
XLogP1.12
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111573590
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111502600
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111797003
N-[2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111369526
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767136
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111578310) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is GKKOTDPJWVSUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S/c1-15(2)13-24-9-10-27-16(14-24)12-23-19(21-3)22-8-11-28(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111578310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).