2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C20H24F2N4O3S — CID 109445329

IUPAC2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1F)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H24F2N4O3S/c1-23-20(25-10-9-24-19(27)17-5-3-4-6-18(17)22)26-12-15-11-16(21)8-7-14(15)13-30(2,28)29/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyACNPMMQUTQDAEX-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.60
Rot. Bonds8

About 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 109445329) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID109445329
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1F)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H24F2N4O3S/c1-23-20(25-10-9-24-19(27)17-5-3-4-6-18(17)22)26-12-15-11-16(21)8-7-14(15)13-30(2,28)29/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyACNPMMQUTQDAEX-UHFFFAOYSA-N
XLogP1.60
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[2-(benzenesulfinyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445930
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 109445355

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 109445329) is 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1F)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ACNPMMQUTQDAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-23-20(25-10-9-24-19(27)17-5-3-4-6-18(17)22)26-12-15-11-16(21)8-7-14(15)13-30(2,28)29/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 438.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109445329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).