1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine

C20H23N5O2S — CID 72945736

IUPAC1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1ccncc1
InChIInChI=1S/C20H23N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H2,22,23,24,25)
InChIKeyYTXXEUKWJULJAE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.23
Rot. Bonds5

About 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine (PubChem CID 72945736) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine
PubChem CID72945736
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1ccncc1
InChIInChI=1S/C20H23N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H2,22,23,24,25)
InChIKeyYTXXEUKWJULJAE-UHFFFAOYSA-N
XLogP3.23
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine (CID 72945736) is 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine?
The InChIKey is YTXXEUKWJULJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H2,22,23,24,25).
What are the key properties of 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine has a molecular weight of 397.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 72945736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).