1-(benzenesulfonyl)-2-benzylguanidine

C14H15N3O2S — CID 45106276

IUPAC1-(benzenesulfonyl)-2-benzylguanidine
SMILESN/C(=N\Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c15-14(16-11-12-7-3-1-4-8-12)17-20(18,19)13-9-5-2-6-10-13/h1-10H,11H2,(H3,15,16,17)
InChIKeyYWBYVECBXIZANB-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.48
Rot. Bonds4

About 1-(benzenesulfonyl)-2-benzylguanidine

1-(benzenesulfonyl)-2-benzylguanidine (PubChem CID 45106276) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-benzylguanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-benzylguanidine
PubChem CID45106276
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(benzenesulfonyl)-2-benzylguanidine
SMILESN/C(=N\Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c15-14(16-11-12-7-3-1-4-8-12)17-20(18,19)13-9-5-2-6-10-13/h1-10H,11H2,(H3,15,16,17)
InChIKeyYWBYVECBXIZANB-UHFFFAOYSA-N
XLogP1.48
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.48
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-(benzenesulfonyl)-2-benzylguanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-benzylguanidine (CID 45106276) is 1-(benzenesulfonyl)-2-benzylguanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-benzylguanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-benzylguanidine is N/C(=N\Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-benzylguanidine?
The InChIKey is YWBYVECBXIZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-14(16-11-12-7-3-1-4-8-12)17-20(18,19)13-9-5-2-6-10-13/h1-10H,11H2,(H3,15,16,17).
What are the key properties of 1-(benzenesulfonyl)-2-benzylguanidine?
1-(benzenesulfonyl)-2-benzylguanidine has a molecular weight of 289.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-benzylguanidine is sourced from PubChem (CID 45106276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).