2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine

C21H28N6O3S — CID 89051827

IUPAC2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESCS(=O)(=O)N(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C21H28N6O3S/c1-31(28,29)27(30-17-19-9-5-4-6-10-19)16-8-3-2-7-15-26(21(23)25-18-22)20-11-13-24-14-12-20/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H2,23,25)
InChIKeyAQWCSRXOYCIKAE-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.64
Rot. Bonds12

About 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine

2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine (PubChem CID 89051827) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
PubChem CID89051827
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESCS(=O)(=O)N(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C21H28N6O3S/c1-31(28,29)27(30-17-19-9-5-4-6-10-19)16-8-3-2-7-15-26(21(23)25-18-22)20-11-13-24-14-12-20/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H2,23,25)
InChIKeyAQWCSRXOYCIKAE-UHFFFAOYSA-N
XLogP2.64
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine (CID 89051827) is 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine is CS(=O)(=O)N(CCCCCCN(/C(N)=N/C#N)c1ccncc1)OCc1ccccc1.
What is the InChIKey of 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine?
The InChIKey is AQWCSRXOYCIKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-31(28,29)27(30-17-19-9-5-4-6-10-19)16-8-3-2-7-15-26(21(23)25-18-22)20-11-13-24-14-12-20/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H2,23,25).
What are the key properties of 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine?
2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine has a molecular weight of 444.56 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).