2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine

C15H22F2N4O2S — CID 119147683

IUPAC2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)F)CC2)c1
InChIInChI=1S/C15H22F2N4O2S/c1-11-3-2-4-13(9-11)20-15(18)19-10-12-5-7-21(8-6-12)24(22,23)14(16)17/h2-4,9,12,14H,5-8,10H2,1H3,(H3,18,19,20)
InChIKeyQUMVARKGXCZZAJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.99
Rot. Bonds5

About 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine

2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 119147683) has the molecular formula C15H22F2N4O2S and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID119147683
Molecular FormulaC15H22F2N4O2S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Name2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)F)CC2)c1
InChIInChI=1S/C15H22F2N4O2S/c1-11-3-2-4-13(9-11)20-15(18)19-10-12-5-7-21(8-6-12)24(22,23)14(16)17/h2-4,9,12,14H,5-8,10H2,1H3,(H3,18,19,20)
InChIKeyQUMVARKGXCZZAJ-UHFFFAOYSA-N
XLogP1.99
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.99
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-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 119147719
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111810865
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine (CID 119147683) is 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)F)CC2)c1.
What is the InChIKey of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is QUMVARKGXCZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O2S/c1-11-3-2-4-13(9-11)20-15(18)19-10-12-5-7-21(8-6-12)24(22,23)14(16)17/h2-4,9,12,14H,5-8,10H2,1H3,(H3,18,19,20).
What are the key properties of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 360.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 119147683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).