2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

C9H18F2N4O3S — CID 77012662

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H18F2N4O3S/c1-9(2,7(12)13-16)14-3-5-15(6-4-14)19(17,18)8(10)11/h8,16H,3-6H2,1-2H3,(H2,12,13)
InChIKeyOXLIQJDWXXJHDR-UHFFFAOYSA-N
MW300.33 g/mol
LogP-0.32
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77012662) has the molecular formula C9H18F2N4O3S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77012662
Molecular FormulaC9H18F2N4O3S
Molecular Weight300.33 g/mol
Exact Mass300.11
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H18F2N4O3S/c1-9(2,7(12)13-16)14-3-5-15(6-4-14)19(17,18)8(10)11/h8,16H,3-6H2,1-2H3,(H2,12,13)
InChIKeyOXLIQJDWXXJHDR-UHFFFAOYSA-N
XLogP-0.32
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 64406077
CID 64406077
CID 77012599
CID 77012599
CID 77012614
CID 77012614
CID 77012637
CID 77012637
CID 103369412
CID 103369412
CID 112495618
CID 112495618
CID 55203523
CID 55203523
CID 64407128
CID 64407128
CID 76174898
CID 76174898
CID 77008665
CID 77008665
CID 77012601
CID 77012601
CID 77012638
CID 77012638

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (CID 77012662) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is CC(C)(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is OXLIQJDWXXJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N4O3S/c1-9(2,7(12)13-16)14-3-5-15(6-4-14)19(17,18)8(10)11/h8,16H,3-6H2,1-2H3,(H2,12,13).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 300.33 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77012662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).