2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine

C23H38N6O3S — CID 90832044

IUPAC2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine
SMILESCC(C(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCC1CCCCC1)S(N)(=O)=O
InChIInChI=1S/C23H38N6O3S/c1-19(33(26,30)31)22(32-17-20-9-5-4-6-10-20)11-7-2-3-8-16-29(23(25)28-18-24)21-12-14-27-15-13-21/h12-15,19-20,22H,2-11,16-17H2,1H3,(H2,25,28)(H2,26,30,31)
InChIKeyXDCAOAMJKIPKCN-UHFFFAOYSA-N
MW478.66 g/mol
LogP3.28
Rot. Bonds13

About 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine

2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine (PubChem CID 90832044) has the molecular formula C23H38N6O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine
PubChem CID90832044
Molecular FormulaC23H38N6O3S
Molecular Weight478.66 g/mol
Exact Mass478.27
IUPAC Name2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine
SMILESCC(C(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCC1CCCCC1)S(N)(=O)=O
InChIInChI=1S/C23H38N6O3S/c1-19(33(26,30)31)22(32-17-20-9-5-4-6-10-20)11-7-2-3-8-16-29(23(25)28-18-24)21-12-14-27-15-13-21/h12-15,19-20,22H,2-11,16-17H2,1H3,(H2,25,28)(H2,26,30,31)
InChIKeyXDCAOAMJKIPKCN-UHFFFAOYSA-N
XLogP3.28
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.28
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': '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 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine (CID 90832044) is 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine is CC(C(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCC1CCCCC1)S(N)(=O)=O.
What is the InChIKey of 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine?
The InChIKey is XDCAOAMJKIPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3S/c1-19(33(26,30)31)22(32-17-20-9-5-4-6-10-20)11-7-2-3-8-16-29(23(25)28-18-24)21-12-14-27-15-13-21/h12-15,19-20,22H,2-11,16-17H2,1H3,(H2,25,28)(H2,26,30,31).
What are the key properties of 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine?
2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine has a molecular weight of 478.66 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[7-(cyclohexylmethoxy)-8-sulfamoylnonyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 90832044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).