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

C26H37N7O4S — CID 72735421

IUPAC1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCN1CCOCC1)OCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C26H37N7O4S/c27-23-30-26(31-25-10-13-28-14-11-25)29-12-6-1-2-7-21-38(34,35)33(16-15-32-17-19-36-20-18-32)37-22-24-8-4-3-5-9-24/h3-5,8-11,13-14H,1-2,6-7,12,15-22H2,(H2,28,29,30,31)
InChIKeyDUFHAOBWOLSKSG-UHFFFAOYSA-N
MW543.69 g/mol
LogP2.58
Rot. Bonds15

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

1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 72735421) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID72735421
Molecular FormulaC26H37N7O4S
Molecular Weight543.69 g/mol
Exact Mass543.26
IUPAC Name1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCN1CCOCC1)OCc1ccccc1)Nc1ccncc1
InChIInChI=1S/C26H37N7O4S/c27-23-30-26(31-25-10-13-28-14-11-25)29-12-6-1-2-7-21-38(34,35)33(16-15-32-17-19-36-20-18-32)37-22-24-8-4-3-5-9-24/h3-5,8-11,13-14H,1-2,6-7,12,15-22H2,(H2,28,29,30,31)
InChIKeyDUFHAOBWOLSKSG-UHFFFAOYSA-N
XLogP2.58
TPSA132.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 72735421) is 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(CCN1CCOCC1)OCc1ccccc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is DUFHAOBWOLSKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4S/c27-23-30-26(31-25-10-13-28-14-11-25)29-12-6-1-2-7-21-38(34,35)33(16-15-32-17-19-36-20-18-32)37-22-24-8-4-3-5-9-24/h3-5,8-11,13-14H,1-2,6-7,12,15-22H2,(H2,28,29,30,31).
What are the key properties of 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 543.69 g/mol, XLogP of 2.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 72735421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).