4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide

C15H27F2N5O3S — CID 119160245

IUPAC4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H27F2N5O3S/c1-12(23)20-7-9-21(10-8-20)15(18-2)19-11-13-3-5-22(6-4-13)26(24,25)14(16)17/h13-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyWNTXCXLFTDXHDL-UHFFFAOYSA-N
MW395.48 g/mol
LogP-0.01
Rot. Bonds4

About 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide

4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 119160245) has the molecular formula C15H27F2N5O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID119160245
Molecular FormulaC15H27F2N5O3S
Molecular Weight395.48 g/mol
Exact Mass395.18
IUPAC Name4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H27F2N5O3S/c1-12(23)20-7-9-21(10-8-20)15(18-2)19-11-13-3-5-22(6-4-13)26(24,25)14(16)17/h13-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyWNTXCXLFTDXHDL-UHFFFAOYSA-N
XLogP-0.01
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 119129581
(2R)-2-amino-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]propanamide
CID 119324850
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119132394
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119132393
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119148662
N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
CID 119157414
3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
CID 154865668
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
CID 55258397
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119324843

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 119160245) is 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is WNTXCXLFTDXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N5O3S/c1-12(23)20-7-9-21(10-8-20)15(18-2)19-11-13-3-5-22(6-4-13)26(24,25)14(16)17/h13-14H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 395.48 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 119160245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).