2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine

C21H15ClF3N5O2S — CID 56929164

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H15ClF3N5O2S/c22-19-6-5-17(11-18(19)21(23,24)25)33(31,32)16-3-1-14(2-4-16)12-28-20(29-13-26)30-15-7-9-27-10-8-15/h1-11H,12H2,(H2,27,28,29,30)
InChIKeyZZTCDBQNNWUUEG-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.63
Rot. Bonds5

About 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine

2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 56929164) has the molecular formula C21H15ClF3N5O2S and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID56929164
Molecular FormulaC21H15ClF3N5O2S
Molecular Weight493.90 g/mol
Exact Mass493.06
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H15ClF3N5O2S/c22-19-6-5-17(11-18(19)21(23,24)25)33(31,32)16-3-1-14(2-4-16)12-28-20(29-13-26)30-15-7-9-27-10-8-15/h1-11H,12H2,(H2,27,28,29,30)
InChIKeyZZTCDBQNNWUUEG-UHFFFAOYSA-N
XLogP4.63
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.63
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-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929446
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928257
1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929538
1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928678
1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620299
1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620284
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140789693
N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 66611916
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide
CID 175374093
3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
CID 129213976
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 56929164) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccncc1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is ZZTCDBQNNWUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2S/c22-19-6-5-17(11-18(19)21(23,24)25)33(31,32)16-3-1-14(2-4-16)12-28-20(29-13-26)30-15-7-9-27-10-8-15/h1-11H,12H2,(H2,27,28,29,30).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 493.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).