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

C20H17N5O2S — CID 72945734

IUPAC2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
InChIInChI=1S/C20H17N5O2S/c21-15-24-20(25-17-5-4-12-22-14-17)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12,14H,13H2,(H2,23,24,25)
InChIKeyXWEXWBSLAKTKLB-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.95
Rot. Bonds5

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

2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine (PubChem CID 72945734) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine
PubChem CID72945734
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
InChIInChI=1S/C20H17N5O2S/c21-15-24-20(25-17-5-4-12-22-14-17)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12,14H,13H2,(H2,23,24,25)
InChIKeyXWEXWBSLAKTKLB-UHFFFAOYSA-N
XLogP2.95
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.95
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'}

Analyze 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine?
The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine (CID 72945734) is 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine?
The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine?
The InChIKey is XWEXWBSLAKTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-15-24-20(25-17-5-4-12-22-14-17)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12,14H,13H2,(H2,23,24,25).
What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine?
2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine has a molecular weight of 391.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-3-ylguanidine is sourced from PubChem (CID 72945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).