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

C22H18F3N5O3S — CID 56929538

IUPAC1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C/N=C(\NC#N)Nc2ccncc2)cc1
InChIInChI=1S/C22H18F3N5O3S/c1-33-19-12-16(22(23,24)25)4-7-20(19)34(31,32)18-5-2-15(3-6-18)13-28-21(29-14-26)30-17-8-10-27-11-9-17/h2-12H,13H2,1H3,(H2,27,28,29,30)
InChIKeyBASGAESGHAHVMP-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.98
Rot. Bonds6

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

1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929538) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929538
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C/N=C(\NC#N)Nc2ccncc2)cc1
InChIInChI=1S/C22H18F3N5O3S/c1-33-19-12-16(22(23,24)25)4-7-20(19)34(31,32)18-5-2-15(3-6-18)13-28-21(29-14-26)30-17-8-10-27-11-9-17/h2-12H,13H2,1H3,(H2,27,28,29,30)
InChIKeyBASGAESGHAHVMP-UHFFFAOYSA-N
XLogP3.98
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
CID 56929164
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-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929446
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-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929353
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140789693
[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid
CID 174263476
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959
1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
CID 88883371

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929538) is 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is COc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C/N=C(\NC#N)Nc2ccncc2)cc1.
What is the InChIKey of 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is BASGAESGHAHVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-33-19-12-16(22(23,24)25)4-7-20(19)34(31,32)18-5-2-15(3-6-18)13-28-21(29-14-26)30-17-8-10-27-11-9-17/h2-12H,13H2,1H3,(H2,27,28,29,30).
What are the key properties of 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 489.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).