1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C25H26N6O3S — CID 56929256

IUPAC1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2CN2CCOCC2)cc1)Nc1ccncc1
InChIInChI=1S/C25H26N6O3S/c26-19-29-25(30-22-9-11-27-12-10-22)28-17-20-5-7-23(8-6-20)35(32,33)24-4-2-1-3-21(24)18-31-13-15-34-16-14-31/h1-12H,13-18H2,(H2,27,28,29,30)
InChIKeyBDHTXOLJJHAODX-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.79
Rot. Bonds7

About 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929256) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929256
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2CN2CCOCC2)cc1)Nc1ccncc1
InChIInChI=1S/C25H26N6O3S/c26-19-29-25(30-22-9-11-27-12-10-22)28-17-20-5-7-23(8-6-20)35(32,33)24-4-2-1-3-21(24)18-31-13-15-34-16-14-31/h1-12H,13-18H2,(H2,27,28,29,30)
InChIKeyBDHTXOLJJHAODX-UHFFFAOYSA-N
XLogP2.79
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929256) is 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2CN2CCOCC2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is BDHTXOLJJHAODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c26-19-29-25(30-22-9-11-27-12-10-22)28-17-20-5-7-23(8-6-20)35(32,33)24-4-2-1-3-21(24)18-31-13-15-34-16-14-31/h1-12H,13-18H2,(H2,27,28,29,30).
What are the key properties of 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 490.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).