1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C21H35FN4O3S — CID 109444461

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H35FN4O3S/c1-16(2)11-20(26-7-9-29-10-8-26)14-25-21(23-3)24-13-18-12-19(22)6-5-17(18)15-30(4,27)28/h5-6,12,16,20H,7-11,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyQMSQCXAEQFOVSP-UHFFFAOYSA-N
MW442.60 g/mol
LogP1.78
Rot. Bonds9

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 109444461) has the molecular formula C21H35FN4O3S and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID109444461
Molecular FormulaC21H35FN4O3S
Molecular Weight442.60 g/mol
Exact Mass442.24
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H35FN4O3S/c1-16(2)11-20(26-7-9-29-10-8-26)14-25-21(23-3)24-13-18-12-19(22)6-5-17(18)15-30(4,27)28/h5-6,12,16,20H,7-11,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyQMSQCXAEQFOVSP-UHFFFAOYSA-N
XLogP1.78
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 51.78
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-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109445376
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109444604
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936059
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 109444461) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is QMSQCXAEQFOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O3S/c1-16(2)11-20(26-7-9-29-10-8-26)14-25-21(23-3)24-13-18-12-19(22)6-5-17(18)15-30(4,27)28/h5-6,12,16,20H,7-11,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 442.60 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 109444461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).