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

C17H28N4O2S — CID 111091360

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H28N4O2S/c1-14(2)12-19-17(18)20-13-15-8-10-21(11-9-15)24(22,23)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H3,18,19,20)
InChIKeyQOULSLFUAXAQNE-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.65
Rot. Bonds6

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

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine (PubChem CID 111091360) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
PubChem CID111091360
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H28N4O2S/c1-14(2)12-19-17(18)20-13-15-8-10-21(11-9-15)24(22,23)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H3,18,19,20)
InChIKeyQOULSLFUAXAQNE-UHFFFAOYSA-N
XLogP1.65
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.65
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

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810830
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 49065807
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-tert-butylsulfanylacetamide
CID 60604892
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171857
4-amino-N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]butanamide
CID 119310285
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153437

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine (CID 111091360) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The InChIKey is QOULSLFUAXAQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14(2)12-19-17(18)20-13-15-8-10-21(11-9-15)24(22,23)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine has a molecular weight of 352.50 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111091360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).