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

C22H36N6O4S — CID 143831599

IUPAC1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCO)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C22H36N6O4S/c23-19-26-22(27-21-10-13-24-14-11-21)25-12-6-1-2-7-17-33(30,31)28(15-16-29)32-18-20-8-4-3-5-9-20/h10-11,13-14,20,29H,1-9,12,15-18H2,(H2,24,25,26,27)
InChIKeyUKPAKFIMEWNSQA-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.62
Rot. Bonds14

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

1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 143831599) has the molecular formula C22H36N6O4S and a molecular weight of 480.64 g/mol. Its IUPAC name is 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID143831599
Molecular FormulaC22H36N6O4S
Molecular Weight480.64 g/mol
Exact Mass480.25
IUPAC Name1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCO)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C22H36N6O4S/c23-19-26-22(27-21-10-13-24-14-11-21)25-12-6-1-2-7-17-33(30,31)28(15-16-29)32-18-20-8-4-3-5-9-20/h10-11,13-14,20,29H,1-9,12,15-18H2,(H2,24,25,26,27)
InChIKeyUKPAKFIMEWNSQA-UHFFFAOYSA-N
XLogP2.62
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.62
H-Bond Donors ≤ 53
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-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 143831599) is 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(CCO)OCC1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is UKPAKFIMEWNSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O4S/c23-19-26-22(27-21-10-13-24-14-11-21)25-12-6-1-2-7-17-33(30,31)28(15-16-29)32-18-20-8-4-3-5-9-20/h10-11,13-14,20,29H,1-9,12,15-18H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 480.64 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 143831599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).