3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide

C9H17F3N4O2S — CID 103370724

IUPAC3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2S/c1-19(17,18)16-4-2-15(3-5-16)6-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H3,13,14)
InChIKeyKSISWBCWFRKZNI-UHFFFAOYSA-N
MW302.32 g/mol
LogP-0.32
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide (PubChem CID 103370724) has the molecular formula C9H17F3N4O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
PubChem CID103370724
Molecular FormulaC9H17F3N4O2S
Molecular Weight302.32 g/mol
Exact Mass302.10
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H17F3N4O2S/c1-19(17,18)16-4-2-15(3-5-16)6-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H3,13,14)
InChIKeyKSISWBCWFRKZNI-UHFFFAOYSA-N
XLogP-0.32
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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

2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]-2-methylpropanimidamide
CID 64406077
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanimidamide
CID 64406162
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentanimidamide
CID 64406780
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]butanimidamide
CID 64407393
3-[Difluoromethylsulfonyl(2-methylpropyl)amino]propanimidamide
CID 64413109
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
CID 83047035
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
CID 103369412
2-Methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
CID 62992097
4-(4-Methylsulfonylpiperazin-1-yl)butanimidamide
CID 62993792
3-(4-Methylsulfonylpiperazin-1-yl)propanimidamide
CID 62993960
N'-hydroxy-2-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanimidamide
CID 76980066

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide (CID 103370724) is 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCN(S(C)(=O)=O)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
The InChIKey is KSISWBCWFRKZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2S/c1-19(17,18)16-4-2-15(3-5-16)6-7(8(13)14)9(10,11)12/h7H,2-6H2,1H3,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide has a molecular weight of 302.32 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).