3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide

C8H17F3N4O3S — CID 106339635

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide
SMILESCS(=O)(=O)NCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H17F3N4O3S/c1-19(17,18)14-4-2-3-13-5-6(7(12)15-16)8(9,10)11/h6,13-14,16H,2-5H2,1H3,(H2,12,15)
InChIKeyZMERNPPFYDLAAK-UHFFFAOYSA-N
MW306.31 g/mol
LogP-0.56
Rot. Bonds8

About 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide (PubChem CID 106339635) has the molecular formula C8H17F3N4O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide
PubChem CID106339635
Molecular FormulaC8H17F3N4O3S
Molecular Weight306.31 g/mol
Exact Mass306.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide
SMILESCS(=O)(=O)NCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H17F3N4O3S/c1-19(17,18)14-4-2-3-13-5-6(7(12)15-16)8(9,10)11/h6,13-14,16H,2-5H2,1H3,(H2,12,15)
InChIKeyZMERNPPFYDLAAK-UHFFFAOYSA-N
XLogP-0.56
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide (CID 106339635) is 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide is CS(=O)(=O)NCCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide?
The InChIKey is ZMERNPPFYDLAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N4O3S/c1-19(17,18)14-4-2-3-13-5-6(7(12)15-16)8(9,10)11/h6,13-14,16H,2-5H2,1H3,(H2,12,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide has a molecular weight of 306.31 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]propanimidamide is sourced from PubChem (CID 106339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).