3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C16H26FIN4O3S — CID 109444444

IUPAC3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C16H25FN4O3S.HI/c1-18-16(19-8-7-15(22)21(2)3)20-10-13-9-14(17)6-5-12(13)11-25(4,23)24;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyDXRSDAUCWCBDBA-UHFFFAOYSA-N
MW500.38 g/mol
LogP1.13
Rot. Bonds7

About 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 109444444) has the molecular formula C16H26FIN4O3S and a molecular weight of 500.38 g/mol. Its IUPAC name is 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID109444444
Molecular FormulaC16H26FIN4O3S
Molecular Weight500.38 g/mol
Exact Mass500.08
IUPAC Name3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C16H25FN4O3S.HI/c1-18-16(19-8-7-15(22)21(2)3)20-10-13-9-14(17)6-5-12(13)11-25(4,23)24;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyDXRSDAUCWCBDBA-UHFFFAOYSA-N
XLogP1.13
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 51.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109445329
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 109444444) is 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is DXRSDAUCWCBDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O3S.HI/c1-18-16(19-8-7-15(22)21(2)3)20-10-13-9-14(17)6-5-12(13)11-25(4,23)24;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109444444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).