2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C12H24F3IN4O4S2 — CID 111559255

IUPAC2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H23F3N4O4S2.HI/c1-16-11(17-5-8-24(2,20)21)18-9-10-3-6-19(7-4-10)25(22,23)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJIMXFFWPODTZNZ-UHFFFAOYSA-N
MW536.38 g/mol
LogP0.38
Rot. Bonds6

About 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559255) has the molecular formula C12H24F3IN4O4S2 and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559255
Molecular FormulaC12H24F3IN4O4S2
Molecular Weight536.38 g/mol
Exact Mass536.02
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H23F3N4O4S2.HI/c1-16-11(17-5-8-24(2,20)21)18-9-10-3-6-19(7-4-10)25(22,23)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJIMXFFWPODTZNZ-UHFFFAOYSA-N
XLogP0.38
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 50.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111870010
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560028
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559781
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559191
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559390
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559255) is 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is JIMXFFWPODTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O4S2.HI/c1-16-11(17-5-8-24(2,20)21)18-9-10-3-6-19(7-4-10)25(22,23)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 536.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).