1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine

C22H33F3N6O3S — CID 89051753

IUPAC1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)Nc1ccncc1
InChIInChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-12-28-21(29-18-26)30-20-10-13-27-14-11-20/h10-11,13-14,19H,1-9,12,15-17H2,(H2,27,28,29,30)
InChIKeyXSGKFGIWOVEOOH-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.19
Rot. Bonds13

About 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 89051753) has the molecular formula C22H33F3N6O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
PubChem CID89051753
Molecular FormulaC22H33F3N6O3S
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)Nc1ccncc1
InChIInChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-12-28-21(29-18-26)30-20-10-13-27-14-11-20/h10-11,13-14,19H,1-9,12,15-17H2,(H2,27,28,29,30)
InChIKeyXSGKFGIWOVEOOH-UHFFFAOYSA-N
XLogP4.19
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831599
2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
CID 163931763
1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831630
2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89051754
2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 143831584
2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine
CID 89003865
2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89004019
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
1-cyano-2-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735246
1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
CID 91321134
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine
CID 143831586

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine (CID 89051753) is 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is XSGKFGIWOVEOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-12-28-21(29-18-26)30-20-10-13-27-14-11-20/h10-11,13-14,19H,1-9,12,15-17H2,(H2,27,28,29,30).
What are the key properties of 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 518.61 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 89051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).