2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine

C14H20F2N4O2S — CID 119147719

IUPAC2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C14H20F2N4O2S/c15-13(16)23(21,22)20-8-6-11(7-9-20)10-18-14(17)19-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H3,17,18,19)
InChIKeyQASVTCZVCWVMAT-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.68
Rot. Bonds5

About 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine

2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine (PubChem CID 119147719) has the molecular formula C14H20F2N4O2S and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
PubChem CID119147719
Molecular FormulaC14H20F2N4O2S
Molecular Weight346.40 g/mol
Exact Mass346.13
IUPAC Name2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C14H20F2N4O2S/c15-13(16)23(21,22)20-8-6-11(7-9-20)10-18-14(17)19-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H3,17,18,19)
InChIKeyQASVTCZVCWVMAT-UHFFFAOYSA-N
XLogP1.68
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.68
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-(3-methylphenyl)guanidine
CID 119147683
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
1-cyclohexyl-2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 119147709
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111810865
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
CID 120665916
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119121072
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-[[2-(methanesulfonamido)cyclohexyl]methyl]-1-phenylguanidine;hydroiodide
CID 120973222
2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
CID 111111458

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The IUPAC name of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine (CID 119147719) is 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The canonical SMILES for 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine is N/C(=N\CC1CCN(S(=O)(=O)C(F)F)CC1)Nc1ccccc1.
What is the InChIKey of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The InChIKey is QASVTCZVCWVMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2S/c15-13(16)23(21,22)20-8-6-11(7-9-20)10-18-14(17)19-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H3,17,18,19).
What are the key properties of 2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine?
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine has a molecular weight of 346.40 g/mol, XLogP of 1.68, 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-phenylguanidine is sourced from PubChem (CID 119147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).