2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine

C17H28N4O2S — CID 111123793

IUPAC2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)C
InChIInChI=1S/C17H28N4O2S/c1-14(2)20-17(18-3)19-13-15-9-5-6-10-16(15)24(22,23)21-11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyXFWIRXLYJXNOIK-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine

2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine (PubChem CID 111123793) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
PubChem CID111123793
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)C
InChIInChI=1S/C17H28N4O2S/c1-14(2)20-17(18-3)19-13-15-9-5-6-10-16(15)24(22,23)21-11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyXFWIRXLYJXNOIK-UHFFFAOYSA-N
XLogP1.93
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.93
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-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922
1-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124768
1-(1-piperidin-1-ylpropan-2-yl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112829659
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111522172
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111593198
N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738282
2-amino-3-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119700333
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25491593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine (CID 111123793) is 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)C.
What is the InChIKey of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine?
The InChIKey is XFWIRXLYJXNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14(2)20-17(18-3)19-13-15-9-5-6-10-16(15)24(22,23)21-11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine?
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine has a molecular weight of 352.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111123793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).