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

C10H20F2N4O3S — CID 77012599

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H20F2N4O3S/c1-2-3-8(9(13)14-17)15-4-6-16(7-5-15)20(18,19)10(11)12/h8,10,17H,2-7H2,1H3,(H2,13,14)
InChIKeyKTURHPNZXNNIAB-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.07
Rot. Bonds6

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

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide (PubChem CID 77012599) has the molecular formula C10H20F2N4O3S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
PubChem CID77012599
Molecular FormulaC10H20F2N4O3S
Molecular Weight314.36 g/mol
Exact Mass314.12
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H20F2N4O3S/c1-2-3-8(9(13)14-17)15-4-6-16(7-5-15)20(18,19)10(11)12/h8,10,17H,2-7H2,1H3,(H2,13,14)
InChIKeyKTURHPNZXNNIAB-UHFFFAOYSA-N
XLogP0.07
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide (CID 77012599) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide is CCCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The InChIKey is KTURHPNZXNNIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N4O3S/c1-2-3-8(9(13)14-17)15-4-6-16(7-5-15)20(18,19)10(11)12/h8,10,17H,2-7H2,1H3,(H2,13,14).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide has a molecular weight of 314.36 g/mol, XLogP of 0.07, 6 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'-hydroxypentanimidamide is sourced from PubChem (CID 77012599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).