1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine

C16H19N3O2S — CID 46379201

IUPAC1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
SMILESCC(/N=C(/Nc1ccccc1)NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-13(14-9-5-3-6-10-14)17-16(19-22(2,20)21)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19)
InChIKeyZZEOCCDCCCMFJL-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.76
Rot. Bonds4

About 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine

1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine (PubChem CID 46379201) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
PubChem CID46379201
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
SMILESCC(/N=C(/Nc1ccccc1)NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-13(14-9-5-3-6-10-14)17-16(19-22(2,20)21)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19)
InChIKeyZZEOCCDCCCMFJL-UHFFFAOYSA-N
XLogP2.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine?
The IUPAC name of 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine (CID 46379201) is 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine?
The canonical SMILES for 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine is CC(/N=C(/Nc1ccccc1)NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine?
The InChIKey is ZZEOCCDCCCMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-13(14-9-5-3-6-10-14)17-16(19-22(2,20)21)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19).
What are the key properties of 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine?
1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine has a molecular weight of 317.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine is sourced from PubChem (CID 46379201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).