2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine

C13H20N4O2S — CID 110930257

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
SMILESNC(N)=NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H20N4O2S/c14-13(15)16-10-11-6-8-17(9-7-11)20(18,19)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H4,14,15,16)
InChIKeyGIAFPUDFGOLSRY-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.36
Rot. Bonds4

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 110930257) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID110930257
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
SMILESNC(N)=NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H20N4O2S/c14-13(15)16-10-11-6-8-17(9-7-11)20(18,19)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H4,14,15,16)
InChIKeyGIAFPUDFGOLSRY-UHFFFAOYSA-N
XLogP0.36
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.36
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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Related Compounds

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119121072
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N-ethylethanamine
CID 64586716
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361368
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194482
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine (CID 110930257) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine is NC(N)=NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is GIAFPUDFGOLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c14-13(15)16-10-11-6-8-17(9-7-11)20(18,19)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H4,14,15,16).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 296.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 110930257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).