2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine

C28H40N6O3S — CID 143831584

IUPAC2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1ccccc1)OCCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C28H40N6O3S/c29-24-32-28(33-27-15-19-30-20-16-27)31-18-9-1-2-10-22-38(35,36)34(23-26-13-7-4-8-14-26)37-21-17-25-11-5-3-6-12-25/h4,7-8,13-16,19-20,25H,1-3,5-6,9-12,17-18,21-23H2,(H2,30,31,32,33)
InChIKeyHFIXMZGATOBHLW-UHFFFAOYSA-N
MW540.73 g/mol
LogP5.21
Rot. Bonds15

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

2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 143831584) has the molecular formula C28H40N6O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID143831584
Molecular FormulaC28H40N6O3S
Molecular Weight540.73 g/mol
Exact Mass540.29
IUPAC Name2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1ccccc1)OCCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C28H40N6O3S/c29-24-32-28(33-27-15-19-30-20-16-27)31-18-9-1-2-10-22-38(35,36)34(23-26-13-7-4-8-14-26)37-21-17-25-11-5-3-6-12-25/h4,7-8,13-16,19-20,25H,1-3,5-6,9-12,17-18,21-23H2,(H2,30,31,32,33)
InChIKeyHFIXMZGATOBHLW-UHFFFAOYSA-N
XLogP5.21
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 55.21
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'}

Analyze 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831630
1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831599
1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831557
1-cyano-2-[6-(dibenzylamino)hexyl]-3-pyridin-4-ylguanidine
CID 54140988
1-cyano-2-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735246
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555889
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
CID 91321134
1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937633
2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-(methylamino)-3-pyridin-4-ylguanidine
CID 163931763
1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine
CID 143831586

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine (CID 143831584) is 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1ccccc1)OCCC1CCCCC1)Nc1ccncc1.
What is the InChIKey of 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is HFIXMZGATOBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3S/c29-24-32-28(33-27-15-19-30-20-16-27)31-18-9-1-2-10-22-38(35,36)34(23-26-13-7-4-8-14-26)37-21-17-25-11-5-3-6-12-25/h4,7-8,13-16,19-20,25H,1-3,5-6,9-12,17-18,21-23H2,(H2,30,31,32,33).
What are the key properties of 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 540.73 g/mol, XLogP of 5.21, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 143831584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).