4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H26FIN4O3S — CID 111578366

IUPAC4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H25FN4O3S.HI/c1-22-20(23-12-13-29(27,28)18-7-5-4-6-17(18)21)24-14-15-8-10-16(11-9-15)19(26)25(2)3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyIVNOVCSBDXVKFP-UHFFFAOYSA-N
MW548.42 g/mol
LogP2.28
Rot. Bonds7

About 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111578366) has the molecular formula C20H26FIN4O3S and a molecular weight of 548.42 g/mol. Its IUPAC name is 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111578366
Molecular FormulaC20H26FIN4O3S
Molecular Weight548.42 g/mol
Exact Mass548.08
IUPAC Name4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C20H25FN4O3S.HI/c1-22-20(23-12-13-29(27,28)18-7-5-4-6-17(18)21)24-14-15-8-10-16(11-9-15)19(26)25(2)3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyIVNOVCSBDXVKFP-UHFFFAOYSA-N
XLogP2.28
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 52.28
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-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
4-[[[N-[2-(2,3-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111566774
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111578370
4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875007
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873979
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578472
N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111874634

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111578366) is 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is IVNOVCSBDXVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S.HI/c1-22-20(23-12-13-29(27,28)18-7-5-4-6-17(18)21)24-14-15-8-10-16(11-9-15)19(26)25(2)3;/h4-11H,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 548.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111578366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).