2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

C22H24FN5O2S — CID 111068655

IUPAC2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NCCc1ccccn1
InChIInChI=1S/C22H24FN5O2S/c23-19-7-3-5-17(13-19)16-28-31(29,30)21-9-4-6-18(14-21)15-27-22(24)26-12-10-20-8-1-2-11-25-20/h1-9,11,13-14,28H,10,12,15-16H2,(H3,24,26,27)
InChIKeyKOGCSEZCAWGZTB-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.35
Rot. Bonds9

About 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111068655) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111068655
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NCCc1ccccn1
InChIInChI=1S/C22H24FN5O2S/c23-19-7-3-5-17(13-19)16-28-31(29,30)21-9-4-6-18(14-21)15-27-22(24)26-12-10-20-8-1-2-11-25-20/h1-9,11,13-14,28H,10,12,15-16H2,(H3,24,26,27)
InChIKeyKOGCSEZCAWGZTB-UHFFFAOYSA-N
XLogP2.35
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
2-[2-(benzylsulfamoyl)ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111062408
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111044994
2-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111037288
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111068622
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
3-amino-N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 55946410
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077683
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111043857
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (CID 111068655) is 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is N/C(=N\Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NCCc1ccccn1.
What is the InChIKey of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is KOGCSEZCAWGZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c23-19-7-3-5-17(13-19)16-28-31(29,30)21-9-4-6-18(14-21)15-27-22(24)26-12-10-20-8-1-2-11-25-20/h1-9,11,13-14,28H,10,12,15-16H2,(H3,24,26,27).
What are the key properties of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 441.53 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111068655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).