1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C20H16FN5O2S — CID 56929446

IUPAC1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H16FN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26)
InChIKeySVKNGDVOEBHBIL-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.09
Rot. Bonds5

About 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929446) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929446
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H16FN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26)
InChIKeySVKNGDVOEBHBIL-UHFFFAOYSA-N
XLogP3.09
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928257
1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929353
1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928678
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
CID 56929164
1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620299
1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929538
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140789693
1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620284
1-cyano-2-[5-(3-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937634
3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
CID 129213976
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929446) is 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc(F)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is SVKNGDVOEBHBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c21-16-2-1-3-19(12-16)29(27,28)18-6-4-15(5-7-18)13-24-20(25-14-22)26-17-8-10-23-11-9-17/h1-12H,13H2,(H2,23,24,25,26).
What are the key properties of 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 409.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).