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

C21H19N5O2S — CID 56928256

IUPAC2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26)
InChIKeyYMKUVVFFJCMWQL-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.09
Rot. Bonds6

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

2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 56928256) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID56928256
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26)
InChIKeyYMKUVVFFJCMWQL-UHFFFAOYSA-N
XLogP3.09
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.09
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 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 56928256) is 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1.
What is the InChIKey of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is YMKUVVFFJCMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26).
What are the key properties of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 405.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).