1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

C26H43N7O3S — CID 72735243

IUPAC1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIInChI=1S/C26H43N7O3S/c27-23-30-26(31-24-11-14-28-15-12-24)29-13-6-1-2-7-22-37(34,35)33(25-9-4-3-5-10-25)17-8-16-32-18-20-36-21-19-32/h11-12,14-15,25H,1-10,13,16-22H2,(H2,28,29,30,31)
InChIKeyAWAHBFIOJHZMMK-UHFFFAOYSA-N
MW533.74 g/mol
LogP3.17
Rot. Bonds14

About 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 72735243) has the molecular formula C26H43N7O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID72735243
Molecular FormulaC26H43N7O3S
Molecular Weight533.74 g/mol
Exact Mass533.31
IUPAC Name1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIInChI=1S/C26H43N7O3S/c27-23-30-26(31-24-11-14-28-15-12-24)29-13-6-1-2-7-22-37(34,35)33(25-9-4-3-5-10-25)17-8-16-32-18-20-36-21-19-32/h11-12,14-15,25H,1-10,13,16-22H2,(H2,28,29,30,31)
InChIKeyAWAHBFIOJHZMMK-UHFFFAOYSA-N
XLogP3.17
TPSA122.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 72735243) is 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is AWAHBFIOJHZMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O3S/c27-23-30-26(31-24-11-14-28-15-12-24)29-13-6-1-2-7-22-37(34,35)33(25-9-4-3-5-10-25)17-8-16-32-18-20-36-21-19-32/h11-12,14-15,25H,1-10,13,16-22H2,(H2,28,29,30,31).
What are the key properties of 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 533.74 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[cyclohexyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 72735243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).