1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

C22H35FN6O3S — CID 72735060

IUPAC1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C22H35FN6O3S/c23-12-16-29(32-18-20-8-4-3-5-9-20)33(30,31)17-7-2-1-6-13-26-22(27-19-24)28-21-10-14-25-15-11-21/h10-11,14-15,20H,1-9,12-13,16-18H2,(H2,25,26,27,28)
InChIKeyFVPBIEOUUNHZLP-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.59
Rot. Bonds14

About 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 72735060) has the molecular formula C22H35FN6O3S and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID72735060
Molecular FormulaC22H35FN6O3S
Molecular Weight482.63 g/mol
Exact Mass482.25
IUPAC Name1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C22H35FN6O3S/c23-12-16-29(32-18-20-8-4-3-5-9-20)33(30,31)17-7-2-1-6-13-26-22(27-19-24)28-21-10-14-25-15-11-21/h10-11,14-15,20H,1-9,12-13,16-18H2,(H2,25,26,27,28)
InChIKeyFVPBIEOUUNHZLP-UHFFFAOYSA-N
XLogP3.59
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 72735060) is 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is FVPBIEOUUNHZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN6O3S/c23-12-16-29(32-18-20-8-4-3-5-9-20)33(30,31)17-7-2-1-6-13-26-22(27-19-24)28-21-10-14-25-15-11-21/h10-11,14-15,20H,1-9,12-13,16-18H2,(H2,25,26,27,28).
What are the key properties of 1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 482.63 g/mol, XLogP of 3.59, 14 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-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 72735060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).